Hmdb loader

Showing metabocard for Avenacoside B (HMDB0033802)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 18:33:58 UTC
Update Date2022-03-07 02:53:51 UTC
HMDB IDHMDB0033802
Secondary Accession Numbers
  • HMDB33802
Metabolite Identification
Common NameAvenacoside B
DescriptionAvenacoside B belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Based on a literature review a significant number of articles have been published on Avenacoside B.
Structure
Data?1563862462
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033802 (Avenacoside B)


  Mrv0541 05061307222D          

 85 95  0  0  0  0            999 V2000
    5.2099    0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5852   -4.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234    0.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4362   -0.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4384   -2.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6286   -0.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0033802 (Avenacoside B)

HMDB0033802
     RDKit          3D
Avenacoside B
177187  0  0  0  0  0  0  0  0999 V2000
   -8.6768    4.3216   -4.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4134    4.5988   -2.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5986    3.6851   -2.2771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1989    2.7249   -1.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2445    1.7590   -1.1989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5773    0.5024   -1.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6204   -0.1279   -2.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5657    0.8443   -2.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7205    0.2971   -3.9841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0853   -1.2828   -2.1231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3794   -1.2374   -0.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2630   -2.5824   -0.5877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9842   -3.0691   -0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2533   -2.9447    0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8516   -1.6738    0.8916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4592   -1.4894    0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9029   -0.8253    2.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4822   -0.2476    1.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717   -0.9774    0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2824   -2.4241    1.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4943   -0.7199   -0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0469   -0.3656   -1.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5497   -0.1926   -1.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    0.4607   -0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6946   -1.6469    0.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0466   -1.4553    0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9754    2.4579    1.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2564    2.9247    0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8660    1.8334    0.2189 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1248    2.1279   -0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8476   -1.6250    0.0352 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8081    0.2198   -1.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8590    0.7956   -2.3736 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4731    0.5202   -2.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4984   -0.4044   -1.8857 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7270    2.1683   -2.3374 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0591    0.7864    1.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6099    0.5189   -0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0213   -0.7492   -0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0931   -3.5330    1.6406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3327   -4.8673    1.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7088   -5.3477    1.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8622   -6.7182    1.4484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8904   -5.3948    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6372   -6.0783    0.1754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7348   -4.4297   -1.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6905   -4.8426   -2.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0033802 (Avenacoside B)


  Mrv0541 05061307222D          

 85 95  0  0  0  0            999 V2000
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   13.5545    0.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1765    0.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9519   -2.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3038    0.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7458   -0.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9371   -1.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5693   -0.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0989   -0.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5444    0.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1285   -2.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8483   -0.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2903   -1.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2755   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5591   -0.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3496   -1.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8792   -0.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0137   -1.0139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2309   -1.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4509    2.3591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3939   -3.5484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2321   -4.4387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9260    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3186   -0.2106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6422    1.5700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1432   -3.0631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0148    1.7880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5829    1.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3779    0.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6321    1.6867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7248   -1.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9360    1.3675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8822    0.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3678    0.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6729   -2.9112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8199   -1.1812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888   -0.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2162   -0.7972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9076    0.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6581   -2.0715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7606   -1.4850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0248   -0.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4668   -1.2825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1109   -1.9344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -0.4576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 13 12  1  0  0  0  0
 21  1  1  0  0  0  0
 22  2  1  0  0  0  0
 23  6  2  0  0  0  0
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 54 20  1  0  0  0  0
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 85 57  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033802

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(OC3OC(CO)C(O)C(O)C3O)C2O)OC11CCC(C)(COC2OC(CO)C(O)C(O)C2O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C57H92O28/c1-21-33-28(84-57(21)13-12-54(3,85-57)20-74-49-42(70)39(67)35(63)29(16-58)77-49)15-27-25-7-6-23-14-24(8-10-55(23,4)26(25)9-11-56(27,33)5)76-53-48(41(69)37(65)31(18-60)79-53)83-52-45(73)47(82-51-44(72)40(68)36(64)30(17-59)78-51)46(32(19-61)80-52)81-50-43(71)38(66)34(62)22(2)75-50/h6,21-22,24-53,58-73H,7-20H2,1-5H3

> <INCHI_KEY>
FINVSZXHUNAWLI-UHFFFAOYSA-N

> <FORMULA>
C57H92O28

> <MOLECULAR_WEIGHT>
1225.3236

> <EXACT_MASS>
1224.57751236

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
126.75344545746671

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(6-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[5,7',9',13'-tetramethyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy]oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.89

> <JCHEM_LOGP>
-4.039262572666664

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.082590483934851

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.673272325673947

> <JCHEM_PKA_STRONGEST_BASIC>
-3.676505486237878

> <JCHEM_POLAR_SURFACE_AREA>
434.4400000000002

> <JCHEM_REFRACTIVITY>
282.3168

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(6-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[5,7',9',13'-tetramethyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy]oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0033802 (Avenacoside B)

HMDB0033802
     RDKit          3D
Avenacoside B
177187  0  0  0  0  0  0  0  0999 V2000
   -8.6768    4.3216   -4.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4134    4.5988   -2.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5986    3.6851   -2.2771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1989    2.7249   -1.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2445    1.7590   -1.1989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5773    0.5024   -1.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6204   -0.1279   -2.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5657    0.8443   -2.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7205    0.2971   -3.9841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0853   -1.2828   -2.1231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3794   -1.2374   -0.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2630   -2.5824   -0.5877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9842   -3.0691   -0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2533   -2.9447    0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8516   -1.6738    0.8916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4592   -1.4894    0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9029   -0.8253    2.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4822   -0.2476    1.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717   -0.9774    0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2824   -2.4241    1.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4943   -0.7199   -0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0469   -0.3656   -1.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5497   -0.1926   -1.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    0.4607   -0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7068   -0.5288    0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6946   -1.6469    0.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0466   -1.4553    0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4062   -0.1881   -0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5710   -0.4464   -1.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3592    0.8841   -0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9122    2.0322   -0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4155    1.8894   -0.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9166    2.7697    0.1974 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7791    2.1274    1.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8966    2.9591    2.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2578    3.6204    2.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9754    2.4579    1.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3097    1.3919    2.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2564    2.9247    0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8660    1.8334    0.2189 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1248    2.1279   -0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0429    1.4572    0.3342 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8807    0.5533   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9337   -0.7428    0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8476   -1.6250    0.0352 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8081    0.2198   -1.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8590    0.7956   -2.3736 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4731    0.5202   -2.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4984   -0.4044   -1.8857 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0010    1.8744   -1.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7270    2.1683   -2.3374 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0560    1.9320    0.5523 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0591    0.7864    1.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2478    0.8785    2.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6099    0.5189   -0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0213   -0.7492   -0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0931   -3.5330    1.6406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3327   -4.8673    1.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7088   -5.3477    1.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8622   -6.7182    1.4484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8904   -5.3948    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6372   -6.0783    0.1754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7348   -4.4297   -1.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6905   -4.8426   -2.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2032   -0.5067    0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7914    0.7976    0.2957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6335   -0.4579   -0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5008   -0.1768    0.5628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3737   -1.2500    0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1645   -1.8784    1.9579 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0237   -1.5430    2.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6532   -0.1637    3.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5194    0.1754    4.5045 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4732   -1.7012    2.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0303   -2.8444    3.2408 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6819   -1.8575    1.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2712   -3.1282    0.7275 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7759   -0.8439    0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0033802 (Avenacoside B)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       9.725   0.370   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.959  -8.097   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.577   0.457   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.766  -0.543   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.014  -0.339   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.289  -4.584   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.752  -4.489   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.840  -0.732   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.229  -0.448   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.303  -0.637   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.692  -0.354   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.389  -2.600   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.755  -3.312   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.676  -3.394   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.429  -4.095   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.355  -1.987   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      34.361  -2.961   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.391   3.120   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.586  -5.340   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.107  -0.987   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.952  -1.153   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      31.809  -6.813   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.139  -3.300   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.527  -2.110   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.065  -3.111   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.915  -1.827   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.528  -3.016   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.063  -3.384   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.495  -0.703   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      33.674  -1.583   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      23.078   1.741   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      28.899  -3.961   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.318  -1.865   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      33.347  -6.907   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.191   0.675   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      34.524  -0.299   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      24.615   1.647   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      34.197  -5.623   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.659   1.959   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      33.838   1.080   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      25.302   0.268   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.196   1.865   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      33.510  -4.245   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      32.300   1.174   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      27.525  -1.205   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      29.749  -2.677   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      29.063  -1.299   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      24.451  -1.015   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.883   0.486   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      31.973  -4.150   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      31.450  -0.110   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      26.675  -2.488   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      22.914  -0.921   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.644  -1.081   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      17.453  -1.921   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      12.841  -1.638   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       8.854  -2.233   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -1.892  -1.893   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      35.898  -3.056   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      23.242   4.404   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      28.735  -6.624   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      34.033  -8.286   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -1.729   0.770   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      36.061  -0.393   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      25.465   2.931   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      35.734  -5.718   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -0.028   3.338   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      34.688   2.364   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      26.839   0.174   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       3.047   3.149   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      34.953  -3.706   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      31.614   2.553   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      27.780   0.314   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       4.420   0.392   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      31.123  -5.434   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      22.064  -2.205   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       2.032  -0.798   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      32.137  -1.488   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      22.228   0.458   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      27.362  -3.867   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      31.286  -2.772   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      29.913  -0.015   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      25.138  -2.394   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0       9.540  -3.611   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0       8.167  -0.854   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   22                                                            
CONECT    3   54                                                            
CONECT    4   55                                                            
CONECT    5   56                                                            
CONECT    6    7   23                                                       
CONECT    7    6   25                                                       
CONECT    8   10   24                                                       
CONECT    9   11   26                                                       
CONECT   10    8   55                                                       
CONECT   11    9   56                                                       
CONECT   12   13   54                                                       
CONECT   13   12   57                                                       
CONECT   14   23   24                                                       
CONECT   15   27   28                                                       
CONECT   16   29   58                                                       
CONECT   17   30   59                                                       
CONECT   18   31   60                                                       
CONECT   19   32   61                                                       
CONECT   20   54   74                                                       
CONECT   21    1   33   57                                                  
CONECT   22    2   34   75                                                  
CONECT   23    6   14   55                                                  
CONECT   24    8   14   76                                                  
CONECT   25    7   26   27                                                  
CONECT   26    9   25   55                                                  
CONECT   27   15   25   56                                                  
CONECT   28   15   33   84                                                  
CONECT   29   16   35   77                                                  
CONECT   30   17   36   78                                                  
CONECT   31   18   37   79                                                  
CONECT   32   19   46   80                                                  
CONECT   33   21   28   56                                                  
CONECT   34   22   38   62                                                  
CONECT   35   29   39   63                                                  
CONECT   36   30   40   64                                                  
CONECT   37   31   41   65                                                  
CONECT   38   34   43   66                                                  
CONECT   39   35   42   67                                                  
CONECT   40   36   44   68                                                  
CONECT   41   37   48   69                                                  
CONECT   42   39   49   70                                                  
CONECT   43   38   50   71                                                  
CONECT   44   40   51   72                                                  
CONECT   45   47   52   73                                                  
CONECT   46   32   47   81                                                  
CONECT   47   45   46   82                                                  
CONECT   48   41   53   83                                                  
CONECT   49   42   74   77                                                  
CONECT   50   43   75   81                                                  
CONECT   51   44   78   82                                                  
CONECT   52   45   80   83                                                  
CONECT   53   48   76   79                                                  
CONECT   54    3   12   20   85                                             
CONECT   55    4   10   23   26                                             
CONECT   56    5   11   27   33                                             
CONECT   57   13   21   84   85                                             
CONECT   58   16                                                            
CONECT   59   17                                                            
CONECT   60   18                                                            
CONECT   61   19                                                            
CONECT   62   34                                                            
CONECT   63   35                                                            
CONECT   64   36                                                            
CONECT   65   37                                                            
CONECT   66   38                                                            
CONECT   67   39                                                            
CONECT   68   40                                                            
CONECT   69   41                                                            
CONECT   70   42                                                            
CONECT   71   43                                                            
CONECT   72   44                                                            
CONECT   73   45                                                            
CONECT   74   20   49                                                       
CONECT   75   22   50                                                       
CONECT   76   24   53                                                       
CONECT   77   29   49                                                       
CONECT   78   30   51                                                       
CONECT   79   31   53                                                       
CONECT   80   32   52                                                       
CONECT   81   46   50                                                       
CONECT   82   47   51                                                       
CONECT   83   48   52                                                       
CONECT   84   28   57                                                       
CONECT   85   54   57                                                       
MASTER        0    0    0    0    0    0    0    0   85    0  190    0
END
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3D PDB for HMDB0033802 (Avenacoside B)

COMPND    HMDB0033802
HETATM    1  C1  UNL     1      -8.677   4.322  -4.339  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.413   4.599  -2.888  1.00  0.00           C  
HETATM    3  O1  UNL     1      -7.599   3.685  -2.277  1.00  0.00           O  
HETATM    4  C3  UNL     1      -8.199   2.725  -1.504  1.00  0.00           C  
HETATM    5  O2  UNL     1      -7.245   1.759  -1.199  1.00  0.00           O  
HETATM    6  C4  UNL     1      -7.577   0.502  -1.605  1.00  0.00           C  
HETATM    7  C5  UNL     1      -6.620  -0.128  -2.607  1.00  0.00           C  
HETATM    8  C6  UNL     1      -5.566   0.844  -2.998  1.00  0.00           C  
HETATM    9  O3  UNL     1      -4.721   0.297  -3.984  1.00  0.00           O  
HETATM   10  O4  UNL     1      -6.085  -1.283  -2.123  1.00  0.00           O  
HETATM   11  C7  UNL     1      -5.379  -1.237  -0.951  1.00  0.00           C  
HETATM   12  O5  UNL     1      -5.263  -2.582  -0.588  1.00  0.00           O  
HETATM   13  C8  UNL     1      -3.984  -3.069  -0.606  1.00  0.00           C  
HETATM   14  C9  UNL     1      -3.253  -2.945   0.765  1.00  0.00           C  
HETATM   15  O6  UNL     1      -2.852  -1.674   0.892  1.00  0.00           O  
HETATM   16  C10 UNL     1      -1.459  -1.489   0.828  1.00  0.00           C  
HETATM   17  C11 UNL     1      -0.903  -0.825   2.049  1.00  0.00           C  
HETATM   18  C12 UNL     1       0.482  -0.248   1.899  1.00  0.00           C  
HETATM   19  C13 UNL     1       1.272  -0.977   0.801  1.00  0.00           C  
HETATM   20  C14 UNL     1       1.282  -2.424   1.267  1.00  0.00           C  
HETATM   21  C15 UNL     1       0.494  -0.720  -0.416  1.00  0.00           C  
HETATM   22  C16 UNL     1       1.047  -0.366  -1.567  1.00  0.00           C  
HETATM   23  C17 UNL     1       2.550  -0.193  -1.690  1.00  0.00           C  
HETATM   24  C18 UNL     1       2.987   0.461  -0.384  1.00  0.00           C  
HETATM   25  C19 UNL     1       2.707  -0.529   0.751  1.00  0.00           C  
HETATM   26  C20 UNL     1       3.695  -1.647   0.771  1.00  0.00           C  
HETATM   27  C21 UNL     1       5.047  -1.455   0.167  1.00  0.00           C  
HETATM   28  C22 UNL     1       5.406  -0.188  -0.457  1.00  0.00           C  
HETATM   29  C23 UNL     1       5.571  -0.446  -1.968  1.00  0.00           C  
HETATM   30  C24 UNL     1       4.359   0.884  -0.246  1.00  0.00           C  
HETATM   31  C25 UNL     1       4.912   2.032  -0.957  1.00  0.00           C  
HETATM   32  C26 UNL     1       6.415   1.889  -0.709  1.00  0.00           C  
HETATM   33  O7  UNL     1       6.917   2.770   0.197  1.00  0.00           O  
HETATM   34  C27 UNL     1       7.779   2.127   1.075  1.00  0.00           C  
HETATM   35  C28 UNL     1       7.897   2.959   2.310  1.00  0.00           C  
HETATM   36  C29 UNL     1       9.258   3.620   2.070  1.00  0.00           C  
HETATM   37  C30 UNL     1       9.975   2.458   1.420  1.00  0.00           C  
HETATM   38  C31 UNL     1      10.310   1.392   2.465  1.00  0.00           C  
HETATM   39  C32 UNL     1      11.256   2.925   0.777  1.00  0.00           C  
HETATM   40  O8  UNL     1      11.866   1.833   0.219  1.00  0.00           O  
HETATM   41  C33 UNL     1      13.125   2.128  -0.380  1.00  0.00           C  
HETATM   42  O9  UNL     1      14.043   1.457   0.334  1.00  0.00           O  
HETATM   43  C34 UNL     1      14.881   0.553  -0.180  1.00  0.00           C  
HETATM   44  C35 UNL     1      14.934  -0.743   0.665  1.00  0.00           C  
HETATM   45  O10 UNL     1      15.848  -1.625   0.035  1.00  0.00           O  
HETATM   46  C36 UNL     1      14.808   0.220  -1.626  1.00  0.00           C  
HETATM   47  O11 UNL     1      15.859   0.796  -2.374  1.00  0.00           O  
HETATM   48  C37 UNL     1      13.473   0.520  -2.266  1.00  0.00           C  
HETATM   49  O12 UNL     1      12.498  -0.404  -1.886  1.00  0.00           O  
HETATM   50  C38 UNL     1      13.001   1.874  -1.832  1.00  0.00           C  
HETATM   51  O13 UNL     1      11.727   2.168  -2.337  1.00  0.00           O  
HETATM   52  O14 UNL     1       9.056   1.932   0.552  1.00  0.00           O  
HETATM   53  C39 UNL     1       7.059   0.786   1.289  1.00  0.00           C  
HETATM   54  C40 UNL     1       6.248   0.878   2.482  1.00  0.00           C  
HETATM   55  C41 UNL     1       6.610   0.519  -0.038  1.00  0.00           C  
HETATM   56  C42 UNL     1      -1.021  -0.749  -0.371  1.00  0.00           C  
HETATM   57  O15 UNL     1      -4.093  -3.533   1.641  1.00  0.00           O  
HETATM   58  C43 UNL     1      -4.333  -4.867   1.365  1.00  0.00           C  
HETATM   59  C44 UNL     1      -5.709  -5.348   1.767  1.00  0.00           C  
HETATM   60  O16 UNL     1      -5.862  -6.718   1.448  1.00  0.00           O  
HETATM   61  C45 UNL     1      -3.890  -5.395   0.058  1.00  0.00           C  
HETATM   62  O17 UNL     1      -2.637  -6.078   0.175  1.00  0.00           O  
HETATM   63  C46 UNL     1      -3.735  -4.430  -1.084  1.00  0.00           C  
HETATM   64  O18 UNL     1      -4.690  -4.843  -2.060  1.00  0.00           O  
HETATM   65  C47 UNL     1      -6.203  -0.507   0.074  1.00  0.00           C  
HETATM   66  O19 UNL     1      -5.791   0.798   0.296  1.00  0.00           O  
HETATM   67  C48 UNL     1      -7.634  -0.458  -0.424  1.00  0.00           C  
HETATM   68  O20 UNL     1      -8.501  -0.177   0.563  1.00  0.00           O  
HETATM   69  C49 UNL     1      -9.374  -1.250   0.745  1.00  0.00           C  
HETATM   70  O21 UNL     1      -9.165  -1.878   1.958  1.00  0.00           O  
HETATM   71  C50 UNL     1     -10.024  -1.543   2.969  1.00  0.00           C  
HETATM   72  C51 UNL     1      -9.653  -0.164   3.469  1.00  0.00           C  
HETATM   73  O22 UNL     1     -10.519   0.175   4.505  1.00  0.00           O  
HETATM   74  C52 UNL     1     -11.473  -1.701   2.652  1.00  0.00           C  
HETATM   75  O23 UNL     1     -12.030  -2.844   3.241  1.00  0.00           O  
HETATM   76  C53 UNL     1     -11.682  -1.857   1.169  1.00  0.00           C  
HETATM   77  O24 UNL     1     -11.271  -3.128   0.728  1.00  0.00           O  
HETATM   78  C54 UNL     1     -10.776  -0.844   0.468  1.00  0.00           C  
HETATM   79  O25 UNL     1     -11.086  -0.969  -0.916  1.00  0.00           O  
HETATM   80  C55 UNL     1      -8.861   3.323  -0.271  1.00  0.00           C  
HETATM   81  O26 UNL     1      -9.897   2.554   0.214  1.00  0.00           O  
HETATM   82  C56 UNL     1      -9.370   4.718  -0.585  1.00  0.00           C  
HETATM   83  O27 UNL     1     -10.574   4.889   0.083  1.00  0.00           O  
HETATM   84  C57 UNL     1      -9.637   4.868  -2.069  1.00  0.00           C  
HETATM   85  O28 UNL     1     -10.666   4.058  -2.507  1.00  0.00           O  
HETATM   86  H1  UNL     1      -9.554   4.926  -4.655  1.00  0.00           H  
HETATM   87  H2  UNL     1      -7.829   4.707  -4.978  1.00  0.00           H  
HETATM   88  H3  UNL     1      -8.773   3.252  -4.578  1.00  0.00           H  
HETATM   89  H4  UNL     1      -7.830   5.575  -2.875  1.00  0.00           H  
HETATM   90  H5  UNL     1      -9.016   2.191  -2.044  1.00  0.00           H  
HETATM   91  H6  UNL     1      -8.576   0.516  -2.069  1.00  0.00           H  
HETATM   92  H7  UNL     1      -7.213  -0.332  -3.555  1.00  0.00           H  
HETATM   93  H8  UNL     1      -6.001   1.810  -3.387  1.00  0.00           H  
HETATM   94  H9  UNL     1      -4.901   1.136  -2.175  1.00  0.00           H  
HETATM   95  H10 UNL     1      -5.226  -0.407  -4.488  1.00  0.00           H  
HETATM   96  H11 UNL     1      -4.389  -0.777  -1.158  1.00  0.00           H  
HETATM   97  H12 UNL     1      -3.405  -2.309  -1.195  1.00  0.00           H  
HETATM   98  H13 UNL     1      -2.359  -3.617   0.654  1.00  0.00           H  
HETATM   99  H14 UNL     1      -1.094  -2.519   0.738  1.00  0.00           H  
HETATM  100  H15 UNL     1      -1.626   0.001   2.352  1.00  0.00           H  
HETATM  101  H16 UNL     1      -0.911  -1.528   2.914  1.00  0.00           H  
HETATM  102  H17 UNL     1       0.397   0.837   1.694  1.00  0.00           H  
HETATM  103  H18 UNL     1       1.008  -0.363   2.864  1.00  0.00           H  
HETATM  104  H19 UNL     1       1.182  -3.159   0.460  1.00  0.00           H  
HETATM  105  H20 UNL     1       2.225  -2.700   1.825  1.00  0.00           H  
HETATM  106  H21 UNL     1       0.541  -2.590   2.118  1.00  0.00           H  
HETATM  107  H22 UNL     1       0.399  -0.202  -2.412  1.00  0.00           H  
HETATM  108  H23 UNL     1       2.697   0.449  -2.570  1.00  0.00           H  
HETATM  109  H24 UNL     1       2.997  -1.153  -1.898  1.00  0.00           H  
HETATM  110  H25 UNL     1       2.325   1.326  -0.252  1.00  0.00           H  
HETATM  111  H26 UNL     1       2.857   0.072   1.680  1.00  0.00           H  
HETATM  112  H27 UNL     1       3.207  -2.510   0.272  1.00  0.00           H  
HETATM  113  H28 UNL     1       3.904  -1.974   1.808  1.00  0.00           H  
HETATM  114  H29 UNL     1       5.212  -2.324  -0.552  1.00  0.00           H  
HETATM  115  H30 UNL     1       5.891  -1.684   0.901  1.00  0.00           H  
HETATM  116  H31 UNL     1       5.388  -1.510  -2.210  1.00  0.00           H  
HETATM  117  H32 UNL     1       6.652  -0.313  -2.172  1.00  0.00           H  
HETATM  118  H33 UNL     1       5.061   0.275  -2.589  1.00  0.00           H  
HETATM  119  H34 UNL     1       4.449   1.171   0.851  1.00  0.00           H  
HETATM  120  H35 UNL     1       4.641   2.998  -0.433  1.00  0.00           H  
HETATM  121  H36 UNL     1       4.654   2.186  -1.995  1.00  0.00           H  
HETATM  122  H37 UNL     1       6.870   1.936  -1.711  1.00  0.00           H  
HETATM  123  H38 UNL     1       7.180   3.821   2.354  1.00  0.00           H  
HETATM  124  H39 UNL     1       7.960   2.450   3.259  1.00  0.00           H  
HETATM  125  H40 UNL     1       9.180   4.459   1.385  1.00  0.00           H  
HETATM  126  H41 UNL     1       9.745   3.890   3.040  1.00  0.00           H  
HETATM  127  H42 UNL     1      11.379   1.510   2.815  1.00  0.00           H  
HETATM  128  H43 UNL     1       9.702   1.440   3.361  1.00  0.00           H  
HETATM  129  H44 UNL     1      10.277   0.423   1.931  1.00  0.00           H  
HETATM  130  H45 UNL     1      11.831   3.479   1.522  1.00  0.00           H  
HETATM  131  H46 UNL     1      11.005   3.614  -0.070  1.00  0.00           H  
HETATM  132  H47 UNL     1      13.202   3.258  -0.231  1.00  0.00           H  
HETATM  133  H48 UNL     1      15.935   0.964  -0.020  1.00  0.00           H  
HETATM  134  H49 UNL     1      13.982  -1.268   0.684  1.00  0.00           H  
HETATM  135  H50 UNL     1      15.357  -0.459   1.641  1.00  0.00           H  
HETATM  136  H51 UNL     1      16.767  -1.448   0.368  1.00  0.00           H  
HETATM  137  H52 UNL     1      14.951  -0.875  -1.744  1.00  0.00           H  
HETATM  138  H53 UNL     1      15.544   1.527  -2.963  1.00  0.00           H  
HETATM  139  H54 UNL     1      13.594   0.435  -3.358  1.00  0.00           H  
HETATM  140  H55 UNL     1      12.970  -1.192  -1.479  1.00  0.00           H  
HETATM  141  H56 UNL     1      13.681   2.626  -2.338  1.00  0.00           H  
HETATM  142  H57 UNL     1      11.423   1.460  -2.962  1.00  0.00           H  
HETATM  143  H58 UNL     1       7.937   0.095   1.536  1.00  0.00           H  
HETATM  144  H59 UNL     1       6.904   0.745   3.395  1.00  0.00           H  
HETATM  145  H60 UNL     1       5.486   0.091   2.668  1.00  0.00           H  
HETATM  146  H61 UNL     1       5.844   1.920   2.635  1.00  0.00           H  
HETATM  147  H62 UNL     1       7.488   0.079  -0.628  1.00  0.00           H  
HETATM  148  H63 UNL     1      -1.397  -1.112  -1.338  1.00  0.00           H  
HETATM  149  H64 UNL     1      -1.332   0.337  -0.345  1.00  0.00           H  
HETATM  150  H65 UNL     1      -3.654  -5.398   2.131  1.00  0.00           H  
HETATM  151  H66 UNL     1      -6.541  -4.820   1.281  1.00  0.00           H  
HETATM  152  H67 UNL     1      -5.817  -5.339   2.893  1.00  0.00           H  
HETATM  153  H68 UNL     1      -5.000  -7.201   1.492  1.00  0.00           H  
HETATM  154  H69 UNL     1      -4.608  -6.201  -0.269  1.00  0.00           H  
HETATM  155  H70 UNL     1      -2.104  -5.950  -0.660  1.00  0.00           H  
HETATM  156  H71 UNL     1      -2.710  -4.564  -1.526  1.00  0.00           H  
HETATM  157  H72 UNL     1      -4.190  -5.350  -2.766  1.00  0.00           H  
HETATM  158  H73 UNL     1      -6.151  -1.001   1.077  1.00  0.00           H  
HETATM  159  H74 UNL     1      -6.341   1.229   0.993  1.00  0.00           H  
HETATM  160  H75 UNL     1      -7.893  -1.466  -0.876  1.00  0.00           H  
HETATM  161  H76 UNL     1      -9.143  -2.068  -0.019  1.00  0.00           H  
HETATM  162  H77 UNL     1      -9.810  -2.282   3.805  1.00  0.00           H  
HETATM  163  H78 UNL     1      -8.626  -0.174   3.895  1.00  0.00           H  
HETATM  164  H79 UNL     1      -9.690   0.546   2.637  1.00  0.00           H  
HETATM  165  H80 UNL     1     -10.360   1.139   4.684  1.00  0.00           H  
HETATM  166  H81 UNL     1     -12.000  -0.784   2.977  1.00  0.00           H  
HETATM  167  H82 UNL     1     -12.979  -2.621   3.432  1.00  0.00           H  
HETATM  168  H83 UNL     1     -12.709  -1.645   0.833  1.00  0.00           H  
HETATM  169  H84 UNL     1     -11.920  -3.483   0.054  1.00  0.00           H  
HETATM  170  H85 UNL     1     -11.046   0.179   0.715  1.00  0.00           H  
HETATM  171  H86 UNL     1     -11.130  -1.952  -1.086  1.00  0.00           H  
HETATM  172  H87 UNL     1      -8.086   3.412   0.509  1.00  0.00           H  
HETATM  173  H88 UNL     1     -10.636   2.538  -0.466  1.00  0.00           H  
HETATM  174  H89 UNL     1      -8.659   5.470  -0.200  1.00  0.00           H  
HETATM  175  H90 UNL     1     -10.961   5.795  -0.071  1.00  0.00           H  
HETATM  176  H91 UNL     1      -9.946   5.923  -2.213  1.00  0.00           H  
HETATM  177  H92 UNL     1     -10.440   3.587  -3.367  1.00  0.00           H  
CONECT    1    2   86   87   88
CONECT    2    3   84   89
CONECT    3    4
CONECT    4    5   80   90
CONECT    5    6
CONECT    6    7   67   91
CONECT    7    8   10   92
CONECT    8    9   93   94
CONECT    9   95
CONECT   10   11
CONECT   11   12   65   96
CONECT   12   13
CONECT   13   14   63   97
CONECT   14   15   57   98
CONECT   15   16
CONECT   16   17   56   99
CONECT   17   18  100  101
CONECT   18   19  102  103
CONECT   19   20   21   25
CONECT   20  104  105  106
CONECT   21   22   22   56
CONECT   22   23  107
CONECT   23   24  108  109
CONECT   24   25   30  110
CONECT   25   26  111
CONECT   26   27  112  113
CONECT   27   28  114  115
CONECT   28   29   30   55
CONECT   29  116  117  118
CONECT   30   31  119
CONECT   31   32  120  121
CONECT   32   33   55  122
CONECT   33   34
CONECT   34   35   52   53
CONECT   35   36  123  124
CONECT   36   37  125  126
CONECT   37   38   39   52
CONECT   38  127  128  129
CONECT   39   40  130  131
CONECT   40   41
CONECT   41   42   50  132
CONECT   42   43
CONECT   43   44   46  133
CONECT   44   45  134  135
CONECT   45  136
CONECT   46   47   48  137
CONECT   47  138
CONECT   48   49   50  139
CONECT   49  140
CONECT   50   51  141
CONECT   51  142
CONECT   53   54   55  143
CONECT   54  144  145  146
CONECT   55  147
CONECT   56  148  149
CONECT   57   58
CONECT   58   59   61  150
CONECT   59   60  151  152
CONECT   60  153
CONECT   61   62   63  154
CONECT   62  155
CONECT   63   64  156
CONECT   64  157
CONECT   65   66   67  158
CONECT   66  159
CONECT   67   68  160
CONECT   68   69
CONECT   69   70   78  161
CONECT   70   71
CONECT   71   72   74  162
CONECT   72   73  163  164
CONECT   73  165
CONECT   74   75   76  166
CONECT   75  167
CONECT   76   77   78  168
CONECT   77  169
CONECT   78   79  170
CONECT   79  171
CONECT   80   81   82  172
CONECT   81  173
CONECT   82   83   84  174
CONECT   83  175
CONECT   84   85  176
CONECT   85  177
END
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SMILES for HMDB0033802 (Avenacoside B)

CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(OC3OC(CO)C(O)C(O)C3O)C2O)OC11CCC(C)(COC2OC(CO)C(O)C(O)C2O)O1
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INCHI for HMDB0033802 (Avenacoside B)

InChI=1S/C57H92O28/c1-21-33-28(84-57(21)13-12-54(3,85-57)20-74-49-42(70)39(67)35(63)29(16-58)77-49)15-27-25-7-6-23-14-24(8-10-55(23,4)26(25)9-11-56(27,33)5)76-53-48(41(69)37(65)31(18-60)79-53)83-52-45(73)47(82-51-44(72)40(68)36(64)30(17-59)78-51)46(32(19-61)80-52)81-50-43(71)38(66)34(62)22(2)75-50/h6,21-22,24-53,58-73H,7-20H2,1-5H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC57H92O28
Average Molecular Weight1225.3236
Monoisotopic Molecular Weight1224.57751236
IUPAC Name2-[(6-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[5,7',9',13'-tetramethyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy]oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol
Traditional Name2-[(6-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[5,7',9',13'-tetramethyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy]oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol
CAS Registry Number35920-91-3
SMILES
CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(OC3OC(CO)C(O)C(O)C3O)C2O)OC11CCC(C)(COC2OC(CO)C(O)C(O)C2O)O1
InChI Identifier
InChI=1S/C57H92O28/c1-21-33-28(84-57(21)13-12-54(3,85-57)20-74-49-42(70)39(67)35(63)29(16-58)77-49)15-27-25-7-6-23-14-24(8-10-55(23,4)26(25)9-11-56(27,33)5)76-53-48(41(69)37(65)31(18-60)79-53)83-52-45(73)47(82-51-44(72)40(68)36(64)30(17-59)78-51)46(32(19-61)80-52)81-50-43(71)38(66)34(62)22(2)75-50/h6,21-22,24-53,58-73H,7-20H2,1-5H3
InChI KeyFINVSZXHUNAWLI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroidal glycosides
Direct ParentSteroidal saponins
Alternative Parents
Substituents
  • Steroidal saponin
  • Furospirostane-skeleton
  • Triterpenoid
  • Spirostane skeleton
  • Oligosaccharide
  • Delta-5-steroid
  • Glycosyl compound
  • O-glycosyl compound
  • Ketal
  • Oxane
  • Tetrahydrofuran
  • Secondary alcohol
  • Oxacycle
  • Polyol
  • Acetal
  • Organoheterocyclic compound
  • Primary alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxygen compound
  • 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 role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3 g/LALOGPS
logP-0.89ALOGPS
logP-4ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)11.67ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count28ChemAxon
Hydrogen Donor Count16ChemAxon
Polar Surface Area434.44 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity282.32 m³·mol⁻¹ChemAxon
Polarizability126.75 ųChemAxon
Number of Rings11ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-372.05730932474
DeepCCS[M+Na]+346.03730932474

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, 2022.4.86 minutes32390414
Predicted by Siyang on May 30, 202216.6811 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20226.03 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid414.3 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3283.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid187.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid162.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid234.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid161.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid521.1 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 Acid610.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)962.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1148.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid497.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1541.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid408.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid420.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate490.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA529.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water185.2 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avenacoside B 10V, Positive-QTOFsplash10-0bvm-9160180512-7966d067d9de098b1cbe2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avenacoside B 20V, Positive-QTOFsplash10-07dp-6120390504-e4201dc84ae67a9a510b2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avenacoside B 40V, Positive-QTOFsplash10-092d-4221490323-d7d4203a7bdb9480218f2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avenacoside B 10V, Negative-QTOFsplash10-0c03-7790132202-ee8577d3c8b3c4c569f02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avenacoside B 20V, Negative-QTOFsplash10-0a4l-5960240411-05785b219627008491462016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avenacoside B 40V, Negative-QTOFsplash10-0f6x-3903140101-9a4202c16e76e94d18432016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avenacoside B 10V, Positive-QTOFsplash10-004i-5490000001-28859d7cdc033b1bd3342021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avenacoside B 20V, Positive-QTOFsplash10-00or-9850010004-a5cd40fd029f90e004ab2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avenacoside B 40V, Positive-QTOFsplash10-054k-9810000000-dea8f2565d9ca5b8085a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avenacoside B 10V, Negative-QTOFsplash10-00di-3590000000-1ea484b0a72a427d0c3d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avenacoside B 20V, Negative-QTOFsplash10-0ckd-7920000000-a20c194f7e7cb2db980f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avenacoside B 40V, Negative-QTOFsplash10-0bta-9400000032-fe479c2254f728829c342021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011965
KNApSAcK IDC00003565
Chemspider IDNot Available
KEGG Compound IDC08888
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751489
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1838481
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.