Hmdb loader

Showing metabocard for Sandosaponin A (HMDB0031884)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (6) Show 6 proteinsXML
enzymes (6) Show 6 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:46:09 UTC
Update Date2022-03-07 02:53:09 UTC
HMDB IDHMDB0031884
Secondary Accession Numbers
  • HMDB31884
Metabolite Identification
Common NameSandosaponin A
DescriptionSandosaponin A, also known as soyasaponin BD, belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a small amount of articles have been published on Sandosaponin A.
Structure
Data?1601278031
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031884 (Sandosaponin A)


  Mrv1652309272006282D          

 73 80  0  0  0  0            999 V2000
 2499.6626 2499.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9502 2500.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.5236 2497.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2495.8164 2500.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2495.2861 2499.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.5236 2500.2748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3749 2500.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.5220 2500.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.5220 2499.8881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7994 2500.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.5138 2502.3567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2505.3713 2502.3567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.9426 2499.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2504.6569 2499.4705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.2281 2499.4705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2505.3713 2500.7068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.2281 2502.7702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 2501.0872 2501.5235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6626 2501.5235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 2496.8113 2499.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.0969 2499.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.0969 2498.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.8113 2498.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.5228 2499.4469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2497.5228 2498.6219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2498.2371 2498.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9516 2498.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3749 2499.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.0893 2499.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.0875 2502.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3731 2501.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3731 2501.1153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2501.0875 2500.7030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2501.8019 2501.1153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2501.8019 2501.9404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2498.9493 2501.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2349 2500.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2349 2499.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9493 2499.4556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2499.6638 2499.8680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2499.6638 2500.6930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2503.9426 2502.3573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2503.2281 2501.9450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2503.2281 2501.1199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.9426 2500.7075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2504.6569 2501.1199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2504.6569 2501.9450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2496.8120 2497.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.9426 2503.1829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.9426 2504.8340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.5116 2505.6613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.0817 2504.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7966 2503.5959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2502.5116 2503.1831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.2267 2503.5959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2503.2265 2504.4213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2502.5118 2504.8343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2501.7967 2504.4213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2503.9417 2504.0089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 2503.9432 2505.6595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2504.6582 2506.0723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2504.6582 2506.8980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2503.9432 2507.3108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2503.2282 2506.8980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2503.2282 2506.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.5132 2507.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2505.3732 2505.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.9432 2508.1363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2505.3732 2507.3110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2504.6581 2505.2464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 2501.0822 2503.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3679 2503.5959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.5133 2508.1357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
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 30 35  1  0  0  0  0
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 33 18  1  1  0  0  0
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 45 13  1  1  0  0  0
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 11 43  1  0  0  0  0
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 40 28  1  0  0  0  0
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 42 49  1  6  0  0  0
 53 71  1  6  0  0  0
 71 72  1  0  0  0  0
 66 73  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031884 (Sandosaponin A)

HMDB0031884
     RDKit          3D
Sandosaponin A
143150  0  0  0  0  0  0  0  0999 V2000
  -10.1087    0.1383    2.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3416   -0.4402    1.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8233   -1.7839    2.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3850   -0.6447    0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6337   -1.1741   -0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9825   -2.1917   -1.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4321   -0.4472   -1.0986 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9277    0.1973   -2.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4483   -1.5027   -1.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1403   -0.8875   -2.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4921   -0.3241   -0.7623 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3548   -1.5202    0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3925    0.7188   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9548    1.8702    0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5342    2.2732    0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7166    1.0578    0.1494 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2147    1.2672    0.2738 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7538    2.2104   -0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9186    1.8073    1.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4617    1.9866    1.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146    0.8449    1.3413 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3662    1.3269    0.4431 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6481    1.3914    0.9737 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8147    2.7783    1.4147 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8379    2.6814    2.3872 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2321    4.0196    2.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6558    5.0391    2.3433 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2052    4.2377    3.7831 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0600    2.0181    1.7588 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0822    0.6623    2.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417    2.1532    0.2434 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3192    3.4187   -0.0176 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6934    1.1503   -0.0325 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2025   -0.1480    0.0557 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3394   -0.7524   -1.1572 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4328   -1.8026   -1.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2120   -1.8073   -2.7736 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1614   -2.8429   -3.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5691   -4.1214   -2.7731 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4568   -1.9345   -3.5560 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3416   -3.1578   -4.2771 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7570   -1.8916   -2.8402 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2510   -3.1925   -2.7758 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7122   -1.2784   -1.4560 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6771   -0.3864   -1.1879 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6509   -0.7408   -0.3024 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8212    0.2491    0.6576 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8706   -0.0459    1.5206 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9232    0.9853    2.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7879    1.0492    3.3973 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2206   -0.0492    0.8419 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1788   -0.3911    1.7837 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1325   -1.0958   -0.2610 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2552   -1.1333   -1.0522 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9617   -0.7235   -1.1099 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8280   -1.6511   -2.1250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3394   -0.3350    0.8775 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5454   -1.2067    2.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6048   -1.2058    0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6329   -1.5311    1.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6299   -0.1164    0.2197 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7884   -0.5880   -1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2212   -0.6461   -1.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1494    0.3486   -1.0846 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5021    1.3939   -2.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9015    0.5671   -0.1840 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2686    0.4980    1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1653   -0.1220    2.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0431    1.2646    2.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6110   -0.1282    3.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5951   -2.4724    1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4617   -2.2188    2.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8437   -1.5561    2.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0998   -1.4025    0.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8345    0.3387    0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8547    0.7455   -2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2548   -0.6664   -3.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1497    0.7972   -2.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8768   -1.9570   -2.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3480   -2.3530   -0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3704   -0.2046   -2.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5092   -1.7431   -2.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2916   -1.7150    0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0031884 (Sandosaponin A)


  Mrv1652309272006282D          

 73 80  0  0  0  0            999 V2000
 2499.6626 2499.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 2503.2281 2501.1199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 2504.6569 2501.9450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2496.8120 2497.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0031884

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@]2([H])O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@@]2([H])O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC(=O)[C@]5(C)CC[C@@]43C)[C@@]2(C)CO)C(O)=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C48H76O19/c1-43(2)16-22-21-8-9-26-45(4)12-11-28(46(5,20-51)25(45)10-13-48(26,7)47(21,6)15-14-44(22,3)27(52)17-43)64-42-38(34(58)33(57)36(65-42)39(60)61)67-41-37(32(56)30(54)24(19-50)63-41)66-40-35(59)31(55)29(53)23(18-49)62-40/h8,22-26,28-38,40-42,49-51,53-59H,9-20H2,1-7H3,(H,60,61)/t22-,23+,24+,25+,26+,28-,29+,30-,31-,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1

> <INCHI_KEY>
JTXVTHCLTOUSSL-VSDZMWCXSA-N

> <FORMULA>
C48H76O19

> <MOLECULAR_WEIGHT>
957.117

> <EXACT_MASS>
956.498080227

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
101.33582903435195

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
0.4628539173333325

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.048155710555578

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3178957724936944

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486744309342773

> <JCHEM_POLAR_SURFACE_AREA>
312.04999999999995

> <JCHEM_REFRACTIVITY>
231.48250000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy}-5-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0031884 (Sandosaponin A)

HMDB0031884
     RDKit          3D
Sandosaponin A
143150  0  0  0  0  0  0  0  0999 V2000
  -10.1087    0.1383    2.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3416   -0.4402    1.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8233   -1.7839    2.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3850   -0.6447    0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6337   -1.1741   -0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9825   -2.1917   -1.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4321   -0.4472   -1.0986 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9277    0.1973   -2.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4483   -1.5027   -1.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1403   -0.8875   -2.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4921   -0.3241   -0.7623 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3548   -1.5202    0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3925    0.7188   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9548    1.8702    0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5342    2.2732    0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7166    1.0578    0.1494 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2147    1.2672    0.2738 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7538    2.2104   -0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9186    1.8073    1.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4617    1.9866    1.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146    0.8449    1.3413 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3662    1.3269    0.4431 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6481    1.3914    0.9737 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8147    2.7783    1.4147 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8379    2.6814    2.3872 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2321    4.0196    2.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6558    5.0391    2.3433 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2052    4.2377    3.7831 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0600    2.0181    1.7588 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0822    0.6623    2.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417    2.1532    0.2434 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3192    3.4187   -0.0176 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6934    1.1503   -0.0325 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2025   -0.1480    0.0557 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3394   -0.7524   -1.1572 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4328   -1.8026   -1.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2120   -1.8073   -2.7736 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1614   -2.8429   -3.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5691   -4.1214   -2.7731 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4568   -1.9345   -3.5560 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3416   -3.1578   -4.2771 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7570   -1.8916   -2.8402 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2510   -3.1925   -2.7758 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7122   -1.2784   -1.4560 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6771   -0.3864   -1.1879 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6509   -0.7408   -0.3024 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8212    0.2491    0.6576 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8706   -0.0459    1.5206 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9232    0.9853    2.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7879    1.0492    3.3973 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2206   -0.0492    0.8419 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1788   -0.3911    1.7837 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1325   -1.0958   -0.2610 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2552   -1.1333   -1.0522 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9617   -0.7235   -1.1099 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8280   -1.6511   -2.1250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3394   -0.3350    0.8775 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5454   -1.2067    2.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6048   -1.2058    0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6329   -1.5311    1.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6299   -0.1164    0.2197 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7884   -0.5880   -1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2212   -0.6461   -1.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1494    0.3486   -1.0846 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5021    1.3939   -2.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9015    0.5671   -0.1840 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2686    0.4980    1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1653   -0.1220    2.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0431    1.2646    2.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6110   -0.1282    3.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5951   -2.4724    1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4617   -2.2188    2.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8437   -1.5561    2.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0998   -1.4025    0.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8345    0.3387    0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8547    0.7455   -2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2548   -0.6664   -3.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1497    0.7972   -2.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8768   -1.9570   -2.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3480   -2.3530   -0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3704   -0.2046   -2.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5092   -1.7431   -2.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2916   -1.7150    0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2066   -2.4773   -0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5566   -1.5131    0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6813    2.6097    0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2838    3.1827   -0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4064    2.5458    1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9321    0.3879    1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7037    2.5675   -0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3384    3.1678   -0.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8139    1.8334   -1.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3157    1.1226    2.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3967    2.8109    1.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1113    2.9065    1.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3056    2.2218    2.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314    0.6001    2.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703    0.8645    1.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5331    2.0533    3.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8340    5.0353    3.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9895    2.5431    1.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9618    0.4113    2.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7111    1.9648   -0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7076    3.8349   -0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4337    1.3231   -1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0485    0.0201   -1.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7466   -0.7960   -2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469   -2.6060   -2.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9143   -2.7692   -4.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8523   -4.7404   -3.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4154   -1.1739   -4.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7231   -3.8924   -3.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4782   -1.3353   -3.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9642   -3.6324   -1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8858   -2.1562   -0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5734   -1.7444    0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6645   -1.0345    2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0729    2.0224    2.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7813    0.8353    3.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3595    0.1515    3.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3606    0.9374    0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0491   -0.0430    1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9070   -2.0644    0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4474   -0.2153   -1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0727    0.2987   -1.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5854   -1.4764   -2.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5158   -1.7089    2.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6760   -0.4971    3.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2826   -1.8912    2.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1807   -2.2024   -0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812   -0.6717   -0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9868   -2.4225    0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3712   -0.7819    0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1242   -0.0662   -1.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4022   -1.6472   -1.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6155   -1.6852   -1.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2093   -0.5582   -2.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1429    1.0297   -3.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5937    1.5547   -2.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1011    2.3853   -1.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2969    1.5696   -0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3771    0.2389    1.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5547    1.5166    1.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 25 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 48 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 21 57  1  0
 57 58  1  1
 57 59  1  0
 59 60  1  0
 57 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  6
 13 66  1  0
 66 67  1  0
 67  2  1  0
 66  7  1  0
 64 11  1  0
 64 16  1  0
 61 17  1  0
 33 23  1  0
 44 35  1  0
 55 46  1  0
  1 68  1  0
  1 69  1  0
  1 70  1  0
  3 71  1  0
  3 72  1  0
  3 73  1  0
  4 74  1  0
  4 75  1  0
  8 76  1  0
  8 77  1  0
  8 78  1  0
  9 79  1  0
  9 80  1  0
 10 81  1  0
 10 82  1  0
 12 83  1  0
 12 84  1  0
 12 85  1  0
 14 86  1  0
 15 87  1  0
 15 88  1  0
 16 89  1  1
 18 90  1  0
 18 91  1  0
 18 92  1  0
 19 93  1  0
 19 94  1  0
 20 95  1  0
 20 96  1  0
 21 97  1  1
 23 98  1  1
 25 99  1  1
 28100  1  0
 29101  1  1
 30102  1  0
 31103  1  6
 32104  1  0
 33105  1  6
 35106  1  6
 37107  1  6
 38108  1  0
 38109  1  0
 39110  1  0
 40111  1  6
 41112  1  0
 42113  1  6
 43114  1  0
 44115  1  1
 46116  1  1
 48117  1  1
 49118  1  0
 49119  1  0
 50120  1  0
 51121  1  6
 52122  1  0
 53123  1  1
 54124  1  0
 55125  1  6
 56126  1  0
 58127  1  0
 58128  1  0
 58129  1  0
 59130  1  0
 59131  1  0
 60132  1  0
 61133  1  1
 62134  1  0
 62135  1  0
 63136  1  0
 63137  1  0
 65138  1  0
 65139  1  0
 65140  1  0
 66141  1  6
 67142  1  0
 67143  1  0
M  END
Download

PDB for HMDB0031884 (Sandosaponin A)

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    4666.0374664.876   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    4664.7074667.180   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    4662.0444662.549   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    4658.8574667.088   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    4657.8674665.372   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0    4662.0444667.180   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0    4667.3664667.207   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    4671.3744667.998   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0    4671.3744666.458   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0    4670.0264667.207   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0    4671.3594671.066   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    4676.6934671.066   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0    4674.0264666.446   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0    4675.3604665.678   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0    4672.6924665.678   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0    4676.6934667.986   0.000  0.00  0.00           O+0
HETATM   17  H   UNK     0    4672.6924671.838   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0    4668.6964669.511   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0    4666.0374669.511   0.000  0.00  0.00           H+0
HETATM   20  C   UNK     0    4660.7144666.404   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    4659.3814665.634   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    4659.3814664.094   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    4660.7144663.324   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    4662.0434665.634   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    4662.0434664.094   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    4663.3764663.324   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    4664.7104664.094   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    4667.3664665.653   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    4668.7004666.423   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    4668.6974671.059   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    4667.3634670.289   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    4667.3634668.749   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    4668.6974667.979   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    4670.0304668.749   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0    4670.0304670.289   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    4664.7054668.730   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0    4663.3724667.960   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0    4663.3724666.420   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0    4664.7054665.650   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0    4666.0394666.420   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0    4666.0394667.960   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0    4674.0264671.067   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0    4672.6924670.297   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0    4672.6924668.757   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0    4674.0264667.987   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0    4675.3604668.757   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0    4675.3604670.297   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0    4660.7164661.784   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0    4674.0264672.608   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0    4674.0264675.690   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0    4671.3554677.234   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0    4668.6864675.693   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0    4670.0204673.379   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0    4671.3554672.608   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0    4672.6904673.379   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0    4672.6894674.920   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0    4671.3554675.691   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0    4670.0214674.920   0.000  0.00  0.00           C+0
HETATM   59  H   UNK     0    4674.0254674.150   0.000  0.00  0.00           H+0
HETATM   60  C   UNK     0    4674.0274677.231   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0    4675.3624678.002   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0    4675.3624679.543   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0    4674.0274680.313   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0    4672.6934679.543   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0    4672.6934678.002   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0    4671.3584680.314   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0    4676.6974677.231   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0    4674.0274681.855   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0    4676.6974680.314   0.000  0.00  0.00           O+0
HETATM   70  H   UNK     0    4675.3624676.460   0.000  0.00  0.00           H+0
HETATM   71  C   UNK     0    4668.6874672.609   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0    4667.3534673.379   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0    4671.3584681.853   0.000  0.00  0.00           O+0
CONECT    1   40                                                            
CONECT    2   39                                                            
CONECT    3   25                                                            
CONECT    4   21                                                            
CONECT    5   21                                                            
CONECT    6   24                                                            
CONECT    7   32                                                            
CONECT    8    9   34                                                       
CONECT    9    8                                                            
CONECT   10   34                                                            
CONECT   11   35   43                                                       
CONECT   12   47                                                            
CONECT   13   14   15   45                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   46                                                            
CONECT   17   43                                                            
CONECT   18   33                                                            
CONECT   19   41                                                            
CONECT   20   21   24                                                       
CONECT   21   20   22    5    4                                             
CONECT   22   21   23                                                       
CONECT   23   22   25   48                                                  
CONECT   24   25   20    6   38                                             
CONECT   25   24   26   23    3                                             
CONECT   26   25   27                                                       
CONECT   27   26   39                                                       
CONECT   28   29   40                                                       
CONECT   29   28   33                                                       
CONECT   30   31   35                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33    7   41                                             
CONECT   33   32   34   29   18                                             
CONECT   34   33   35   10    8                                             
CONECT   35   30   34   11                                                  
CONECT   36   37   41                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   24                                                  
CONECT   39   38   40   27    2                                             
CONECT   40   39   41   28    1                                             
CONECT   41   36   40   19   32                                             
CONECT   42   43   47   49                                                  
CONECT   43   42   17   11   44                                             
CONECT   44   43   45                                                       
CONECT   45   46   13   44                                                  
CONECT   46   45   47   16                                                  
CONECT   47   42   46   12                                                  
CONECT   48   23                                                            
CONECT   49   55   42                                                       
CONECT   50   56   60                                                       
CONECT   51   57                                                            
CONECT   52   58                                                            
CONECT   53   58   54   71                                                  
CONECT   54   53   55                                                       
CONECT   55   56   49   54   59                                             
CONECT   56   55   57   50                                                  
CONECT   57   56   58   51                                                  
CONECT   58   53   57   52                                                  
CONECT   59   55                                                            
CONECT   60   50   61   65   70                                             
CONECT   61   62   60   67                                                  
CONECT   62   61   63   69                                                  
CONECT   63   62   64   68                                                  
CONECT   64   63   66   65                                                  
CONECT   65   64   60                                                       
CONECT   66   64   73                                                       
CONECT   67   61                                                            
CONECT   68   63                                                            
CONECT   69   62                                                            
CONECT   70   60                                                            
CONECT   71   53   72                                                       
CONECT   72   71                                                            
CONECT   73   66                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  160    0
END
Download

3D PDB for HMDB0031884 (Sandosaponin A)

COMPND    HMDB0031884
HETATM    1  C1  UNL     1     -10.109   0.138   2.858  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.342  -0.440   1.660  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.823  -1.784   2.137  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.385  -0.645   0.574  1.00  0.00           C  
HETATM    5  C5  UNL     1      -9.634  -1.174  -0.589  1.00  0.00           C  
HETATM    6  O1  UNL     1      -9.982  -2.192  -1.134  1.00  0.00           O  
HETATM    7  C6  UNL     1      -8.432  -0.447  -1.099  1.00  0.00           C  
HETATM    8  C7  UNL     1      -8.928   0.197  -2.412  1.00  0.00           C  
HETATM    9  C8  UNL     1      -7.448  -1.503  -1.545  1.00  0.00           C  
HETATM   10  C9  UNL     1      -6.140  -0.887  -2.001  1.00  0.00           C  
HETATM   11  C10 UNL     1      -5.492  -0.324  -0.762  1.00  0.00           C  
HETATM   12  C11 UNL     1      -5.355  -1.520   0.137  1.00  0.00           C  
HETATM   13  C12 UNL     1      -6.393   0.719  -0.209  1.00  0.00           C  
HETATM   14  C13 UNL     1      -5.955   1.870   0.321  1.00  0.00           C  
HETATM   15  C14 UNL     1      -4.534   2.273   0.436  1.00  0.00           C  
HETATM   16  C15 UNL     1      -3.717   1.058   0.149  1.00  0.00           C  
HETATM   17  C16 UNL     1      -2.215   1.267   0.274  1.00  0.00           C  
HETATM   18  C17 UNL     1      -1.754   2.210  -0.776  1.00  0.00           C  
HETATM   19  C18 UNL     1      -1.919   1.807   1.639  1.00  0.00           C  
HETATM   20  C19 UNL     1      -0.462   1.987   1.824  1.00  0.00           C  
HETATM   21  C20 UNL     1       0.415   0.845   1.341  1.00  0.00           C  
HETATM   22  O2  UNL     1       1.366   1.327   0.443  1.00  0.00           O  
HETATM   23  C21 UNL     1       2.648   1.391   0.974  1.00  0.00           C  
HETATM   24  O3  UNL     1       2.815   2.778   1.415  1.00  0.00           O  
HETATM   25  C22 UNL     1       3.838   2.681   2.387  1.00  0.00           C  
HETATM   26  C23 UNL     1       4.232   4.020   2.839  1.00  0.00           C  
HETATM   27  O4  UNL     1       3.656   5.039   2.343  1.00  0.00           O  
HETATM   28  O5  UNL     1       5.205   4.238   3.783  1.00  0.00           O  
HETATM   29  C24 UNL     1       5.060   2.018   1.759  1.00  0.00           C  
HETATM   30  O6  UNL     1       5.082   0.662   2.010  1.00  0.00           O  
HETATM   31  C25 UNL     1       4.842   2.153   0.243  1.00  0.00           C  
HETATM   32  O7  UNL     1       4.319   3.419  -0.018  1.00  0.00           O  
HETATM   33  C26 UNL     1       3.693   1.150  -0.032  1.00  0.00           C  
HETATM   34  O8  UNL     1       4.203  -0.148   0.056  1.00  0.00           O  
HETATM   35  C27 UNL     1       4.339  -0.752  -1.157  1.00  0.00           C  
HETATM   36  O9  UNL     1       3.433  -1.803  -1.404  1.00  0.00           O  
HETATM   37  C28 UNL     1       3.212  -1.807  -2.774  1.00  0.00           C  
HETATM   38  C29 UNL     1       2.161  -2.843  -3.151  1.00  0.00           C  
HETATM   39  O10 UNL     1       2.569  -4.121  -2.773  1.00  0.00           O  
HETATM   40  C30 UNL     1       4.457  -1.935  -3.556  1.00  0.00           C  
HETATM   41  O11 UNL     1       4.342  -3.158  -4.277  1.00  0.00           O  
HETATM   42  C31 UNL     1       5.757  -1.892  -2.840  1.00  0.00           C  
HETATM   43  O12 UNL     1       6.251  -3.193  -2.776  1.00  0.00           O  
HETATM   44  C32 UNL     1       5.712  -1.278  -1.456  1.00  0.00           C  
HETATM   45  O13 UNL     1       6.677  -0.386  -1.188  1.00  0.00           O  
HETATM   46  C33 UNL     1       7.651  -0.741  -0.302  1.00  0.00           C  
HETATM   47  O14 UNL     1       7.821   0.249   0.658  1.00  0.00           O  
HETATM   48  C34 UNL     1       8.871  -0.046   1.521  1.00  0.00           C  
HETATM   49  C35 UNL     1       8.923   0.985   2.608  1.00  0.00           C  
HETATM   50  O15 UNL     1       7.788   1.049   3.397  1.00  0.00           O  
HETATM   51  C36 UNL     1      10.221  -0.049   0.842  1.00  0.00           C  
HETATM   52  O16 UNL     1      11.179  -0.391   1.784  1.00  0.00           O  
HETATM   53  C37 UNL     1      10.133  -1.096  -0.261  1.00  0.00           C  
HETATM   54  O17 UNL     1      11.255  -1.133  -1.052  1.00  0.00           O  
HETATM   55  C38 UNL     1       8.962  -0.723  -1.110  1.00  0.00           C  
HETATM   56  O18 UNL     1       8.828  -1.651  -2.125  1.00  0.00           O  
HETATM   57  C39 UNL     1      -0.339  -0.335   0.878  1.00  0.00           C  
HETATM   58  C40 UNL     1      -0.545  -1.207   2.155  1.00  0.00           C  
HETATM   59  C41 UNL     1       0.605  -1.206   0.070  1.00  0.00           C  
HETATM   60  O19 UNL     1       1.633  -1.531   1.004  1.00  0.00           O  
HETATM   61  C42 UNL     1      -1.630  -0.116   0.220  1.00  0.00           C  
HETATM   62  C43 UNL     1      -1.788  -0.588  -1.200  1.00  0.00           C  
HETATM   63  C44 UNL     1      -3.221  -0.646  -1.637  1.00  0.00           C  
HETATM   64  C45 UNL     1      -4.149   0.349  -1.085  1.00  0.00           C  
HETATM   65  C46 UNL     1      -4.502   1.394  -2.133  1.00  0.00           C  
HETATM   66  C47 UNL     1      -7.902   0.567  -0.184  1.00  0.00           C  
HETATM   67  C48 UNL     1      -8.269   0.498   1.266  1.00  0.00           C  
HETATM   68  H1  UNL     1     -11.165  -0.122   2.840  1.00  0.00           H  
HETATM   69  H2  UNL     1     -10.043   1.265   2.798  1.00  0.00           H  
HETATM   70  H3  UNL     1      -9.611  -0.128   3.814  1.00  0.00           H  
HETATM   71  H4  UNL     1      -8.595  -2.472   1.319  1.00  0.00           H  
HETATM   72  H5  UNL     1      -9.462  -2.219   2.923  1.00  0.00           H  
HETATM   73  H6  UNL     1      -7.844  -1.556   2.647  1.00  0.00           H  
HETATM   74  H7  UNL     1     -11.100  -1.403   0.941  1.00  0.00           H  
HETATM   75  H8  UNL     1     -10.834   0.339   0.365  1.00  0.00           H  
HETATM   76  H9  UNL     1      -9.855   0.745  -2.159  1.00  0.00           H  
HETATM   77  H10 UNL     1      -9.255  -0.666  -3.060  1.00  0.00           H  
HETATM   78  H11 UNL     1      -8.150   0.797  -2.887  1.00  0.00           H  
HETATM   79  H12 UNL     1      -7.877  -1.957  -2.493  1.00  0.00           H  
HETATM   80  H13 UNL     1      -7.348  -2.353  -0.873  1.00  0.00           H  
HETATM   81  H14 UNL     1      -6.370  -0.205  -2.799  1.00  0.00           H  
HETATM   82  H15 UNL     1      -5.509  -1.743  -2.355  1.00  0.00           H  
HETATM   83  H16 UNL     1      -6.292  -1.715   0.713  1.00  0.00           H  
HETATM   84  H17 UNL     1      -5.207  -2.477  -0.451  1.00  0.00           H  
HETATM   85  H18 UNL     1      -4.557  -1.513   0.865  1.00  0.00           H  
HETATM   86  H19 UNL     1      -6.681   2.610   0.717  1.00  0.00           H  
HETATM   87  H20 UNL     1      -4.284   3.183  -0.102  1.00  0.00           H  
HETATM   88  H21 UNL     1      -4.406   2.546   1.529  1.00  0.00           H  
HETATM   89  H22 UNL     1      -3.932   0.388   1.042  1.00  0.00           H  
HETATM   90  H23 UNL     1      -0.704   2.567  -0.674  1.00  0.00           H  
HETATM   91  H24 UNL     1      -2.338   3.168  -0.611  1.00  0.00           H  
HETATM   92  H25 UNL     1      -1.814   1.833  -1.801  1.00  0.00           H  
HETATM   93  H26 UNL     1      -2.316   1.123   2.411  1.00  0.00           H  
HETATM   94  H27 UNL     1      -2.397   2.811   1.703  1.00  0.00           H  
HETATM   95  H28 UNL     1      -0.111   2.907   1.303  1.00  0.00           H  
HETATM   96  H29 UNL     1      -0.306   2.222   2.913  1.00  0.00           H  
HETATM   97  H30 UNL     1       1.031   0.600   2.263  1.00  0.00           H  
HETATM   98  H31 UNL     1       2.670   0.865   1.924  1.00  0.00           H  
HETATM   99  H32 UNL     1       3.533   2.053   3.238  1.00  0.00           H  
HETATM  100  H33 UNL     1       5.834   5.035   3.801  1.00  0.00           H  
HETATM  101  H34 UNL     1       5.989   2.543   1.991  1.00  0.00           H  
HETATM  102  H35 UNL     1       4.962   0.411   2.942  1.00  0.00           H  
HETATM  103  H36 UNL     1       5.711   1.965  -0.353  1.00  0.00           H  
HETATM  104  H37 UNL     1       4.708   3.835  -0.826  1.00  0.00           H  
HETATM  105  H38 UNL     1       3.434   1.323  -1.086  1.00  0.00           H  
HETATM  106  H39 UNL     1       4.048   0.020  -1.935  1.00  0.00           H  
HETATM  107  H40 UNL     1       2.747  -0.796  -3.000  1.00  0.00           H  
HETATM  108  H41 UNL     1       1.247  -2.606  -2.567  1.00  0.00           H  
HETATM  109  H42 UNL     1       1.914  -2.769  -4.216  1.00  0.00           H  
HETATM  110  H43 UNL     1       1.852  -4.740  -3.068  1.00  0.00           H  
HETATM  111  H44 UNL     1       4.415  -1.174  -4.402  1.00  0.00           H  
HETATM  112  H45 UNL     1       4.723  -3.892  -3.712  1.00  0.00           H  
HETATM  113  H46 UNL     1       6.478  -1.335  -3.509  1.00  0.00           H  
HETATM  114  H47 UNL     1       5.964  -3.632  -1.935  1.00  0.00           H  
HETATM  115  H48 UNL     1       5.886  -2.156  -0.763  1.00  0.00           H  
HETATM  116  H49 UNL     1       7.573  -1.744   0.118  1.00  0.00           H  
HETATM  117  H50 UNL     1       8.664  -1.034   2.014  1.00  0.00           H  
HETATM  118  H51 UNL     1       9.073   2.022   2.194  1.00  0.00           H  
HETATM  119  H52 UNL     1       9.781   0.835   3.299  1.00  0.00           H  
HETATM  120  H53 UNL     1       7.360   0.152   3.457  1.00  0.00           H  
HETATM  121  H54 UNL     1      10.361   0.937   0.388  1.00  0.00           H  
HETATM  122  H55 UNL     1      12.049  -0.043   1.463  1.00  0.00           H  
HETATM  123  H56 UNL     1       9.907  -2.064   0.228  1.00  0.00           H  
HETATM  124  H57 UNL     1      11.447  -0.215  -1.362  1.00  0.00           H  
HETATM  125  H58 UNL     1       9.073   0.299  -1.543  1.00  0.00           H  
HETATM  126  H59 UNL     1       9.585  -1.476  -2.766  1.00  0.00           H  
HETATM  127  H60 UNL     1      -1.516  -1.709   2.020  1.00  0.00           H  
HETATM  128  H61 UNL     1      -0.676  -0.497   3.017  1.00  0.00           H  
HETATM  129  H62 UNL     1       0.283  -1.891   2.319  1.00  0.00           H  
HETATM  130  H63 UNL     1       0.181  -2.202  -0.179  1.00  0.00           H  
HETATM  131  H64 UNL     1       1.081  -0.672  -0.743  1.00  0.00           H  
HETATM  132  H65 UNL     1       1.987  -2.423   0.858  1.00  0.00           H  
HETATM  133  H66 UNL     1      -2.371  -0.782   0.773  1.00  0.00           H  
HETATM  134  H67 UNL     1      -1.124  -0.066  -1.922  1.00  0.00           H  
HETATM  135  H68 UNL     1      -1.402  -1.647  -1.218  1.00  0.00           H  
HETATM  136  H69 UNL     1      -3.616  -1.685  -1.454  1.00  0.00           H  
HETATM  137  H70 UNL     1      -3.209  -0.558  -2.752  1.00  0.00           H  
HETATM  138  H71 UNL     1      -4.143   1.030  -3.116  1.00  0.00           H  
HETATM  139  H72 UNL     1      -5.594   1.555  -2.250  1.00  0.00           H  
HETATM  140  H73 UNL     1      -4.101   2.385  -1.961  1.00  0.00           H  
HETATM  141  H74 UNL     1      -8.297   1.570  -0.547  1.00  0.00           H  
HETATM  142  H75 UNL     1      -7.377   0.239   1.920  1.00  0.00           H  
HETATM  143  H76 UNL     1      -8.555   1.517   1.672  1.00  0.00           H  
CONECT    1    2   68   69   70
CONECT    2    3    4   67
CONECT    3   71   72   73
CONECT    4    5   74   75
CONECT    5    6    6    7
CONECT    7    8    9   66
CONECT    8   76   77   78
CONECT    9   10   79   80
CONECT   10   11   81   82
CONECT   11   12   13   64
CONECT   12   83   84   85
CONECT   13   14   14   66
CONECT   14   15   86
CONECT   15   16   87   88
CONECT   16   17   64   89
CONECT   17   18   19   61
CONECT   18   90   91   92
CONECT   19   20   93   94
CONECT   20   21   95   96
CONECT   21   22   57   97
CONECT   22   23
CONECT   23   24   33   98
CONECT   24   25
CONECT   25   26   29   99
CONECT   26   27   27   28
CONECT   28  100
CONECT   29   30   31  101
CONECT   30  102
CONECT   31   32   33  103
CONECT   32  104
CONECT   33   34  105
CONECT   34   35
CONECT   35   36   44  106
CONECT   36   37
CONECT   37   38   40  107
CONECT   38   39  108  109
CONECT   39  110
CONECT   40   41   42  111
CONECT   41  112
CONECT   42   43   44  113
CONECT   43  114
CONECT   44   45  115
CONECT   45   46
CONECT   46   47   55  116
CONECT   47   48
CONECT   48   49   51  117
CONECT   49   50  118  119
CONECT   50  120
CONECT   51   52   53  121
CONECT   52  122
CONECT   53   54   55  123
CONECT   54  124
CONECT   55   56  125
CONECT   56  126
CONECT   57   58   59   61
CONECT   58  127  128  129
CONECT   59   60  130  131
CONECT   60  132
CONECT   61   62  133
CONECT   62   63  134  135
CONECT   63   64  136  137
CONECT   64   65
CONECT   65  138  139  140
CONECT   66   67  141
CONECT   67  142  143
END
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SMILES for HMDB0031884 (Sandosaponin A)

[H][C@@]1(O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@]2([H])O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@@]2([H])O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC(=O)[C@]5(C)CC[C@@]43C)[C@@]2(C)CO)C(O)=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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INCHI for HMDB0031884 (Sandosaponin A)

InChI=1S/C48H76O19/c1-43(2)16-22-21-8-9-26-45(4)12-11-28(46(5,20-51)25(45)10-13-48(26,7)47(21,6)15-14-44(22,3)27(52)17-43)64-42-38(34(58)33(57)36(65-42)39(60)61)67-41-37(32(56)30(54)24(19-50)63-41)66-40-35(59)31(55)29(53)23(18-49)62-40/h8,22-26,28-38,40-42,49-51,53-59H,9-20H2,1-7H3,(H,60,61)/t22-,23+,24+,25+,26+,28-,29+,30-,31-,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(3beta,4beta)-23-Hydroxy-22-oxoolean-12-en-3-yl O-beta-D-glucopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acidHMDB
(3Β,4β)-23-hydroxy-22-oxoolean-12-en-3-yl O-β-D-glucopyranosyl-(1→2)-O-β-D-galactopyranosyl-(1→2)-β-D-glucopyranosiduronic acidHMDB
Soyasaponin BDHMDB
Soyasapogenol e 3-O-beta-D-glucopyranosyl(1-2)-beta-D-galactopyranosyl(1-2)-beta-D-glucopyranosiduronic acidHMDB
Chemical FormulaC48H76O19
Average Molecular Weight957.117
Monoisotopic Molecular Weight956.498080227
IUPAC Name(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid
Traditional Name(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy}-5-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid
CAS Registry Number135272-91-2
SMILES
[H][C@@]1(O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@]2([H])O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@@]2([H])O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC(=O)[C@]5(C)CC[C@@]43C)[C@@]2(C)CO)C(O)=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI Identifier
InChI=1S/C48H76O19/c1-43(2)16-22-21-8-9-26-45(4)12-11-28(46(5,20-51)25(45)10-13-48(26,7)47(21,6)15-14-44(22,3)27(52)17-43)64-42-38(34(58)33(57)36(65-42)39(60)61)67-41-37(32(56)30(54)24(19-50)63-41)66-40-35(59)31(55)29(53)23(18-49)62-40/h8,22-26,28-38,40-42,49-51,53-59H,9-20H2,1-7H3,(H,60,61)/t22-,23+,24+,25+,26+,28-,29+,30-,31-,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1
InChI KeyJTXVTHCLTOUSSL-VSDZMWCXSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentTriterpene saponins
Alternative Parents
Substituents
  • Triterpene saponin
  • Triterpenoid
  • Oligosaccharide
  • Steroid
  • Fatty acyl glycoside
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Glycosyl compound
  • O-glycosyl compound
  • Beta-hydroxy acid
  • Fatty acyl
  • Pyran
  • Oxane
  • Hydroxy acid
  • Secondary alcohol
  • Ketone
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Carboxylic acid
  • Oxacycle
  • Polyol
  • Acetal
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Primary alcohol
  • Carbonyl group
  • Organooxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point200 - 201 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.43 g/LALOGPS
logP1.72ALOGPS
logP0.46ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)3.32ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area312.05 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity231.48 m³·mol⁻¹ChemAxon
Polarizability101.34 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+300.732859911
AllCCS[M+H-H2O]+301.032859911
AllCCS[M+NH4]+300.532859911
AllCCS[M+Na]+300.432859911
AllCCS[M-H]-258.732859911
AllCCS[M+Na-2H]-264.932859911
AllCCS[M+HCOO]-271.732859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.6.3 minutes32390414
Predicted by Siyang on May 30, 202215.3166 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.07 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid188.3 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3212.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid155.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid189.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid198.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid222.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid459.6 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid730.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)629.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1059.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid595.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1636.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid424.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid438.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate323.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA368.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water22.4 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sandosaponin A 10V, Positive-QTOFsplash10-0571-0101001908-2bf8851cd046797f42702021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sandosaponin A 20V, Positive-QTOFsplash10-002b-0811303902-c49bbe36596479325b5c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sandosaponin A 40V, Positive-QTOFsplash10-0a4i-9620000141-b50c88501052800521622021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sandosaponin A 10V, Negative-QTOFsplash10-0a4i-0000011229-b70a121f8572c1ee608c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sandosaponin A 20V, Negative-QTOFsplash10-0c29-9204004474-549a0baafcc1c31213552021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sandosaponin A 40V, Negative-QTOFsplash10-0a6r-9600002440-8cac3cc915e81f27d93a2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDC00048530
Chemspider ID65014381
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101672146
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Enzymes

Enzyme Details
1. UDP-glucuronosyltransferase 2B4
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme is active on polyhydroxylated estrogens (such as estriol, 4-hydroxyestrone and 2-hydroxyestriol) and xenobiotics (such as 4-methylumbelliferone, 1-naphthol, 4-nitrophenol, 2-aminophenol, 4-hydroxybiphenyl and menthol). It is capable of 6 alpha-hydroxyglucuronidation of hyodeoxycholic acid.
Gene Name:
UGT2B4
Uniprot ID:
P06133
Molecular weight:
60512.035
Enzyme Details
2. UDP-glucuronosyltransferase 1-4
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate.
Gene Name:
UGT1A4
Uniprot ID:
P22310
Molecular weight:
60024.535
Enzyme Details
3. UDP-glucuronosyltransferase 2B7
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. Its unique specificity for 3,4-catechol estrogens and estriol suggests it may play an important role in regulating the level and activity of these potent and active estrogen metabolites. Is also active with androsterone, hyodeoxycholic acid and tetrachlorocatechol (in vitro).
Gene Name:
UGT2B7
Uniprot ID:
P16662
Molecular weight:
60720.15
Enzyme Details
4. UDP-glucuronosyltransferase 1-1
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:
UGT1A1
Uniprot ID:
P22309
Molecular weight:
59590.91
Enzyme Details
5. UDP-glucuronosyltransferase 1-9
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
Gene Name:
UGT1A9
Uniprot ID:
O60656
Molecular weight:
59940.495
Enzyme Details
6. UDP-glucuronosyltransferase 1-6
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
Gene Name:
UGT1A6
Uniprot ID:
P19224
Molecular weight:
60750.215