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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 05:45:00 UTC

Update Date

2021-09-23 05:45:00 UTC

HMDB ID

HMDB0302019

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(+)-2,3-Dihydro-9-hydroxy-2[1-(6-sinapinoyl)beta-D-glucosyloxy-1-methylethyl]-7H-furo[3,2-g][1]benzopyran-7-one

Description

(+)-2,3-dihydro-9-hydroxy-2[1-(6-sinapinoyl)beta-d-glucosyloxy-1-methylethyl]-7h-furo[3,2-g][1]benzopyran-7-one is a member of the class of compounds known as psoralens. Psoralens are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one (+)-2,3-dihydro-9-hydroxy-2[1-(6-sinapinoyl)beta-d-glucosyloxy-1-methylethyl]-7h-furo[3,2-g][1]benzopyran-7-one is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (+)-2,3-dihydro-9-hydroxy-2[1-(6-sinapinoyl)beta-d-glucosyloxy-1-methylethyl]-7h-furo[3,2-g][1]benzopyran-7-one can be found in wild celery, which makes (+)-2,3-dihydro-9-hydroxy-2[1-(6-sinapinoyl)beta-d-glucosyloxy-1-methylethyl]-7h-furo[3,2-g][1]benzopyran-7-one a potential biomarker for the consumption of this food product.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241212132D          

 45 49  0  0  0  0            999 V2000
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 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
M  END

HMDB0302019
     RDKit          3D
(+)-2,3-Dihydro-9-hydroxy-2[1-(6-sinapinoyl)beta-D-glucosyloxy-1-methylethyl]...
 79 83  0  0  0  0  0  0  0  0999 V2000
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 43 76  1  0
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 43 78  1  0
 45 79  1  0
M  END


  Mrv0541 02241212132D          

 45 49  0  0  0  0            999 V2000
   -2.4455    0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4455   -0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0795   -0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0960   -0.8323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8104   -1.2448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8104   -2.0698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0960   -2.4823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3815   -2.0698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -8.5249   -0.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7144   -2.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5394   -2.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9519   -3.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5394   -4.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7144   -4.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3019   -3.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7769   -3.3883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1894   -4.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9519   -4.8172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3019   -4.8172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4769   -4.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3019   -1.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4769   -1.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0644   -1.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2394   -1.2448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4769   -0.5304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  1  4  1  0  0  0  0
 11  2  2  0  0  0  0
  2  3  1  0  0  0  0
  5  4  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
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 12 13  1  0  0  0  0
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  8 14  2  0  0  0  0
  1 15  1  0  0  0  0
  9 16  1  6  0  0  0
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 19 20  1  0  0  0  0
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 22 27  1  1  0  0  0
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 29 44  1  0  0  0  0
 30 31  2  0  0  0  0
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
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 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302019

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](OC(C)(C)[C@H]3CC4=CC5=C(OC(=O)C=C5)C(O)=C4O3)[C@H](O)[C@@H](O)[C@@H]2O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C31H34O14/c1-31(2,20-12-16-11-15-6-8-22(33)44-28(15)27(38)29(16)43-20)45-30-26(37)25(36)24(35)19(42-30)13-41-21(32)7-5-14-9-17(39-3)23(34)18(10-14)40-4/h5-11,19-20,24-26,30,34-38H,12-13H2,1-4H3/b7-5+/t19-,20-,24-,25+,26-,30+/m1/s1

> <INCHI_KEY>
IVHSSCUMYDHEGB-XRTQGIEQSA-N

> <FORMULA>
C31H34O14

> <MOLECULAR_WEIGHT>
630.5933

> <EXACT_MASS>
630.194855796

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
62.431021530563555

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({2-[(2R)-9-hydroxy-7-oxo-2H,3H,7H-furo[3,2-g]chromen-2-yl]propan-2-yl}oxy)oxan-2-yl]methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.7229755046666666

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.739857122703782

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.273135663435555

> <JCHEM_PKA_STRONGEST_BASIC>
-3.499019453131395

> <JCHEM_POLAR_SURFACE_AREA>
199.89999999999998

> <JCHEM_REFRACTIVITY>
155.2101

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({2-[(2R)-9-hydroxy-7-oxo-2H,3H-furo[3,2-g]chromen-2-yl]propan-2-yl}oxy)oxan-2-yl]methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302019
     RDKit          3D
(+)-2,3-Dihydro-9-hydroxy-2[1-(6-sinapinoyl)beta-D-glucosyloxy-1-methylethyl]...
 79 83  0  0  0  0  0  0  0  0999 V2000
   10.0035   -2.9524   -1.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2507   -1.6032   -1.0788 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2169   -0.7108   -0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8975   -1.0896   -0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9044   -0.1740   -0.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4915   -0.4941   -0.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0006   -1.6711   -1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5416   -1.9013   -1.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1355   -3.0314   -1.4825 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309   -0.9262   -0.8601 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294   -1.1052   -0.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4863    0.1561   -0.5349 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8534   -0.0880   -0.6047 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5948    2.2022    1.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1197    1.1343   -0.0576 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.6266   -0.3086   -1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5966   -0.8656   -1.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7134   -1.9557   -2.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8558   -2.4780   -1.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9959   -2.4244   -0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.9665   -1.3822    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9883   -0.8211    0.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1872   -0.7950    2.2156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8157   -0.2803    0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7015    0.3320    0.9198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0910   -0.3805    1.6735 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9366   -0.2739    2.7550 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    0.1983    1.9768 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0588   -0.7361    2.6914 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9871    0.6994    0.7604 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0115    2.0983    0.7438 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2495    1.1194   -0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5741    1.4781   -0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9336    2.7792    0.2121 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9211    3.7251    0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5835    0.5646   -0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9199    0.9504   -0.3303 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4646   -3.4589   -0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3984   -2.9433   -2.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0111   -3.4050   -1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6734   -2.0861   -1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7372    0.2670   -0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6973   -2.4582   -1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9826   -1.4704   -1.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9868   -1.9406   -0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7348    0.9073   -1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2390    1.4753    0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2980    2.9376   -0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1828    1.9250   -1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0272    3.1748   -0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0552    1.6015    2.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1874    3.1382    1.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6319    2.1037   -0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3616    0.9949   -2.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5587   -0.4674   -1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4803   -0.9055   -2.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5877   -1.9894   -3.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6206   -2.9167   -2.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5081   -0.3992    2.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9247   -1.4384    1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730   -0.4200    3.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1109    1.0431    2.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781   -0.3064    3.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0689    0.3893    0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3689    2.4519   -0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4699    1.8391   -0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2276    3.3630    1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4031    4.6775    0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3541    3.8748   -0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6249    0.2442   -0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
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 29 23  2  0
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 40 75  1  0
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 43 78  1  0
 45 79  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.565   1.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.565  -1.760   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.231  -0.990   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.231   0.550   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.898   1.320   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.898  -1.760   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.564  -0.990   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.564   0.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.268  -0.220   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.363  -1.466   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.899  -0.990   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.899   0.550   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -7.363   1.026   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.770   1.320   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -4.565   2.860   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -9.808  -0.220   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.578   1.114   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -11.348  -0.220   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -13.246  -1.554   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -14.579  -2.324   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -14.579  -3.864   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -13.246  -4.634   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -11.912  -3.864   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -11.912  -2.324   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -10.578  -1.554   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0     -10.578  -4.634   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0     -13.246  -6.174   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -15.913  -4.634   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -15.913  -1.554   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -21.867  -4.991   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -23.407  -4.991   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -24.177  -6.325   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -23.407  -7.658   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -21.867  -7.658   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -21.097  -6.325   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -25.717  -6.325   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -26.487  -7.658   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -24.177  -8.992   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0     -21.097  -8.992   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0     -19.557  -8.992   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -21.097  -3.657   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -19.557  -3.657   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -18.787  -2.324   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -17.247  -2.324   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -19.557  -0.990   0.000  0.00  0.00           O+0
CONECT    1   12    4   15                                                  
CONECT    2   11    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    1    5    3                                                  
CONECT    5    4    8                                                       
CONECT    6    3    7                                                       
CONECT    7    6    8                                                       
CONECT    8    5    7   14                                                  
CONECT    9   10   13   16                                                  
CONECT   10    9   11                                                       
CONECT   11    2   10   12                                                  
CONECT   12    1   13   11                                                  
CONECT   13    9   12                                                       
CONECT   14    8                                                            
CONECT   15    1                                                            
CONECT   16    9   17   25   18                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   20   24                                                       
CONECT   20   19   21   29                                                  
CONECT   21   20   22   28                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24   26                                                  
CONECT   24   19   23   25                                                  
CONECT   25   16   24                                                       
CONECT   26   23                                                            
CONECT   27   22                                                            
CONECT   28   21                                                            
CONECT   29   20   44                                                       
CONECT   30   31   35   41                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   36                                                  
CONECT   33   32   34   38                                                  
CONECT   34   33   35   39                                                  
CONECT   35   30   34                                                       
CONECT   36   32   37                                                       
CONECT   37   36                                                            
CONECT   38   33                                                            
CONECT   39   34   40                                                       
CONECT   40   39                                                            
CONECT   41   30   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   29   43                                                       
CONECT   45   43                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

COMPND    HMDB0302019
HETATM    1  C1  UNL     1      10.003  -2.952  -1.475  1.00  0.00           C  
HETATM    2  O1  UNL     1      10.251  -1.603  -1.079  1.00  0.00           O  
HETATM    3  C2  UNL     1       9.217  -0.711  -0.814  1.00  0.00           C  
HETATM    4  C3  UNL     1       7.898  -1.090  -0.922  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.904  -0.174  -0.650  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.491  -0.494  -0.741  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.001  -1.671  -1.086  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.542  -1.901  -1.150  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.136  -3.031  -1.482  1.00  0.00           O  
HETATM   10  O3  UNL     1       2.631  -0.926  -0.860  1.00  0.00           O  
HETATM   11  C8  UNL     1       1.229  -1.105  -0.909  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.486   0.156  -0.535  1.00  0.00           C  
HETATM   13  O4  UNL     1      -0.853  -0.088  -0.605  1.00  0.00           O  
HETATM   14  C10 UNL     1      -1.585   0.437   0.476  1.00  0.00           C  
HETATM   15  O5  UNL     1      -2.918   0.293   0.246  1.00  0.00           O  
HETATM   16  C11 UNL     1      -3.658   1.436   0.197  1.00  0.00           C  
HETATM   17  C12 UNL     1      -3.224   2.406  -0.887  1.00  0.00           C  
HETATM   18  C13 UNL     1      -3.595   2.202   1.512  1.00  0.00           C  
HETATM   19  C14 UNL     1      -5.120   1.134  -0.058  1.00  0.00           C  
HETATM   20  C15 UNL     1      -5.315   0.324  -1.320  1.00  0.00           C  
HETATM   21  C16 UNL     1      -6.627  -0.309  -1.050  1.00  0.00           C  
HETATM   22  C17 UNL     1      -7.597  -0.866  -1.842  1.00  0.00           C  
HETATM   23  C18 UNL     1      -8.761  -1.402  -1.332  1.00  0.00           C  
HETATM   24  C19 UNL     1      -9.713  -1.956  -2.182  1.00  0.00           C  
HETATM   25  C20 UNL     1     -10.856  -2.478  -1.634  1.00  0.00           C  
HETATM   26  C21 UNL     1     -10.996  -2.424  -0.263  1.00  0.00           C  
HETATM   27  O6  UNL     1     -12.041  -2.902   0.242  1.00  0.00           O  
HETATM   28  O7  UNL     1     -10.073  -1.894   0.504  1.00  0.00           O  
HETATM   29  C22 UNL     1      -8.967  -1.382   0.031  1.00  0.00           C  
HETATM   30  C23 UNL     1      -7.988  -0.821   0.824  1.00  0.00           C  
HETATM   31  O8  UNL     1      -8.187  -0.795   2.216  1.00  0.00           O  
HETATM   32  C24 UNL     1      -6.816  -0.280   0.312  1.00  0.00           C  
HETATM   33  O9  UNL     1      -5.702   0.332   0.920  1.00  0.00           O  
HETATM   34  C25 UNL     1      -1.091  -0.380   1.674  1.00  0.00           C  
HETATM   35  O10 UNL     1      -1.937  -0.274   2.755  1.00  0.00           O  
HETATM   36  C26 UNL     1       0.291   0.198   1.977  1.00  0.00           C  
HETATM   37  O11 UNL     1       1.059  -0.736   2.691  1.00  0.00           O  
HETATM   38  C27 UNL     1       0.987   0.699   0.760  1.00  0.00           C  
HETATM   39  O12 UNL     1       1.011   2.098   0.744  1.00  0.00           O  
HETATM   40  C28 UNL     1       7.250   1.119  -0.271  1.00  0.00           C  
HETATM   41  C29 UNL     1       8.574   1.478  -0.169  1.00  0.00           C  
HETATM   42  O13 UNL     1       8.934   2.779   0.212  1.00  0.00           O  
HETATM   43  C30 UNL     1       7.921   3.725   0.492  1.00  0.00           C  
HETATM   44  C31 UNL     1       9.583   0.565  -0.440  1.00  0.00           C  
HETATM   45  O14 UNL     1      10.920   0.950  -0.330  1.00  0.00           O  
HETATM   46  H1  UNL     1       9.465  -3.459  -0.640  1.00  0.00           H  
HETATM   47  H2  UNL     1       9.398  -2.943  -2.400  1.00  0.00           H  
HETATM   48  H3  UNL     1      11.011  -3.405  -1.655  1.00  0.00           H  
HETATM   49  H4  UNL     1       7.673  -2.086  -1.214  1.00  0.00           H  
HETATM   50  H5  UNL     1       4.737   0.267  -0.514  1.00  0.00           H  
HETATM   51  H6  UNL     1       5.697  -2.458  -1.320  1.00  0.00           H  
HETATM   52  H7  UNL     1       0.983  -1.470  -1.911  1.00  0.00           H  
HETATM   53  H8  UNL     1       0.987  -1.941  -0.194  1.00  0.00           H  
HETATM   54  H9  UNL     1       0.735   0.907  -1.329  1.00  0.00           H  
HETATM   55  H10 UNL     1      -1.239   1.475   0.600  1.00  0.00           H  
HETATM   56  H11 UNL     1      -2.298   2.938  -0.623  1.00  0.00           H  
HETATM   57  H12 UNL     1      -3.183   1.925  -1.884  1.00  0.00           H  
HETATM   58  H13 UNL     1      -4.027   3.175  -0.948  1.00  0.00           H  
HETATM   59  H14 UNL     1      -4.055   1.602   2.335  1.00  0.00           H  
HETATM   60  H15 UNL     1      -4.187   3.138   1.463  1.00  0.00           H  
HETATM   61  H16 UNL     1      -2.558   2.510   1.764  1.00  0.00           H  
HETATM   62  H17 UNL     1      -5.632   2.104  -0.198  1.00  0.00           H  
HETATM   63  H18 UNL     1      -5.362   0.995  -2.215  1.00  0.00           H  
HETATM   64  H19 UNL     1      -4.559  -0.467  -1.420  1.00  0.00           H  
HETATM   65  H20 UNL     1      -7.480  -0.905  -2.929  1.00  0.00           H  
HETATM   66  H21 UNL     1      -9.588  -1.989  -3.251  1.00  0.00           H  
HETATM   67  H22 UNL     1     -11.621  -2.917  -2.255  1.00  0.00           H  
HETATM   68  H23 UNL     1      -7.508  -0.399   2.836  1.00  0.00           H  
HETATM   69  H24 UNL     1      -0.925  -1.438   1.410  1.00  0.00           H  
HETATM   70  H25 UNL     1      -1.373  -0.420   3.579  1.00  0.00           H  
HETATM   71  H26 UNL     1       0.111   1.043   2.675  1.00  0.00           H  
HETATM   72  H27 UNL     1       1.578  -0.306   3.411  1.00  0.00           H  
HETATM   73  H28 UNL     1       2.069   0.389   0.846  1.00  0.00           H  
HETATM   74  H29 UNL     1       1.369   2.452  -0.097  1.00  0.00           H  
HETATM   75  H30 UNL     1       6.470   1.839  -0.058  1.00  0.00           H  
HETATM   76  H31 UNL     1       7.228   3.363   1.264  1.00  0.00           H  
HETATM   77  H32 UNL     1       8.403   4.678   0.794  1.00  0.00           H  
HETATM   78  H33 UNL     1       7.354   3.875  -0.460  1.00  0.00           H  
HETATM   79  H34 UNL     1      11.625   0.244  -0.539  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3
CONECT    3    4    4   44
CONECT    4    5   49
CONECT    5    6   40   40
CONECT    6    7    7   50
CONECT    7    8   51
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   52   53
CONECT   12   13   38   54
CONECT   13   14
CONECT   14   15   34   55
CONECT   15   16
CONECT   16   17   18   19
CONECT   17   56   57   58
CONECT   18   59   60   61
CONECT   19   20   33   62
CONECT   20   21   63   64
CONECT   21   22   22   32
CONECT   22   23   65
CONECT   23   24   29   29
CONECT   24   25   25   66
CONECT   25   26   67
CONECT   26   27   27   28
CONECT   28   29
CONECT   29   30
CONECT   30   31   32   32
CONECT   31   68
CONECT   32   33
CONECT   34   35   36   69
CONECT   35   70
CONECT   36   37   38   71
CONECT   37   72
CONECT   38   39   73
CONECT   39   74
CONECT   40   41   75
CONECT   41   42   44   44
CONECT   42   43
CONECT   43   76   77   78
CONECT   44   45
CONECT   45   79
END

HMDB0302019
     RDKit          3D
(+)-2,3-Dihydro-9-hydroxy-2[1-(6-sinapinoyl)beta-D-glucosyloxy-1-methylethyl]...
 79 83  0  0  0  0  0  0  0  0999 V2000
   10.0035   -2.9524   -1.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2507   -1.6032   -1.0788 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2169   -0.7108   -0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8975   -1.0896   -0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9044   -0.1740   -0.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4915   -0.4941   -0.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0006   -1.6711   -1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5416   -1.9013   -1.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1355   -3.0314   -1.4825 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309   -0.9262   -0.8601 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294   -1.1052   -0.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4863    0.1561   -0.5349 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8534   -0.0880   -0.6047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5845    0.4368    0.4759 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9178    0.2934    0.2457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6575    1.4357    0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2242    2.4062   -0.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5948    2.2022    1.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1197    1.1343   -0.0576 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3148    0.3240   -1.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6266   -0.3086   -1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5966   -0.8656   -1.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7610   -1.4023   -1.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7134   -1.9557   -2.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8558   -2.4780   -1.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9959   -2.4244   -0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0413   -2.9022    0.2416 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0733   -1.8935    0.5037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9665   -1.3822    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9883   -0.8211    0.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1872   -0.7950    2.2156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8157   -0.2803    0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7015    0.3320    0.9198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0910   -0.3805    1.6735 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9366   -0.2739    2.7550 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    0.1983    1.9768 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0588   -0.7361    2.6914 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9871    0.6994    0.7604 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0115    2.0983    0.7438 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2495    1.1194   -0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5741    1.4781   -0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9336    2.7792    0.2121 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9211    3.7251    0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5835    0.5646   -0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9199    0.9504   -0.3303 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4646   -3.4589   -0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3984   -2.9433   -2.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0111   -3.4050   -1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6734   -2.0861   -1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7372    0.2670   -0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6973   -2.4582   -1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9826   -1.4704   -1.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9868   -1.9406   -0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7348    0.9073   -1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2390    1.4753    0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2980    2.9376   -0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1828    1.9250   -1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0272    3.1748   -0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0552    1.6015    2.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1874    3.1382    1.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5578    2.5101    1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6319    2.1037   -0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3616    0.9949   -2.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5587   -0.4674   -1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4803   -0.9055   -2.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5877   -1.9894   -3.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6206   -2.9167   -2.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5081   -0.3992    2.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9247   -1.4384    1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730   -0.4200    3.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1109    1.0431    2.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781   -0.3064    3.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0689    0.3893    0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3689    2.4519   -0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4699    1.8391   -0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2276    3.3630    1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4031    4.6775    0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3541    3.8748   -0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6249    0.2442   -0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 14 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
  5 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 41 44  2  0
 44 45  1  0
 44  3  1  0
 38 12  1  0
 33 19  1  0
 32 21  1  0
 29 23  2  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  6 50  1  0
  7 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  6
 14 55  1  1
 17 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  6
 20 63  1  0
 20 64  1  0
 22 65  1  0
 24 66  1  0
 25 67  1  0
 31 68  1  0
 34 69  1  6
 35 70  1  0
 36 71  1  1
 37 72  1  0
 38 73  1  1
 39 74  1  0
 40 75  1  0
 43 76  1  0
 43 77  1  0
 43 78  1  0
 45 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[(2R,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-({2-[(2R)-9-hydroxy-7-oxo-2H,3H,7H-furo[3,2-g]chromen-2-yl]propan-2-yl}oxy)oxan-2-yl]methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid	Generator
(+)-2,3-Dihydro-9-hydroxy-2[1-(6-sinapinoyl)b-D-glucosyloxy-1-methylethyl]-7H-furo[3,2-g][1]benzopyran-7-one	Generator
(+)-2,3-Dihydro-9-hydroxy-2[1-(6-sinapinoyl)β-D-glucosyloxy-1-methylethyl]-7H-furo[3,2-g][1]benzopyran-7-one	Generator

Chemical Formula

C₃₁H₃₄O₁₄

Average Molecular Weight

630.5933

Monoisotopic Molecular Weight

630.194855796

IUPAC Name

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({2-[(2R)-9-hydroxy-7-oxo-2H,3H,7H-furo[3,2-g]chromen-2-yl]propan-2-yl}oxy)oxan-2-yl]methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Traditional Name

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({2-[(2R)-9-hydroxy-7-oxo-2H,3H-furo[3,2-g]chromen-2-yl]propan-2-yl}oxy)oxan-2-yl]methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](OC(C)(C)[C@H]3CC4=CC5=C(OC(=O)C=C5)C(O)=C4O3)[C@H](O)[C@@H](O)[C@@H]2O)=CC(OC)=C1O

InChI Identifier

InChI=1S/C31H34O14/c1-31(2,20-12-16-11-15-6-8-22(33)44-28(15)27(38)29(16)43-20)45-30-26(37)25(36)24(35)19(42-30)13-41-21(32)7-5-14-9-17(39-3)23(34)18(10-14)40-4/h5-11,19-20,24-26,30,34-38H,12-13H2,1-4H3/b7-5+/t19-,20-,24-,25+,26-,30+/m1/s1

InChI Key

IVHSSCUMYDHEGB-XRTQGIEQSA-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene 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
Hydroxy acid
Oxane
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Acetal
Monocarboxylic acid or derivatives
Polyol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Primary alcohol
Alcohol
Organooxygen compound
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302019)

Food

Herb and spice

Spice

Wild celery (FooDB: FOOD00015)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.3	ALOGPS
logP	2.72	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	9.27	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	199.9 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	155.21 m³·mol⁻¹	ChemAxon
Polarizability	62.43 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	241.036	32859911
AllCCS	[M+H-H2O]+	240.005	32859911
AllCCS	[M+Na]+	242.211	32859911
AllCCS	[M+NH4]+	241.954	32859911
AllCCS	[M-H]-	235.784	32859911
AllCCS	[M+Na-2H]-	238.492	32859911
AllCCS	[M+HCOO]-	241.596	32859911
DeepCCS	[M+H]+	232.232	30932474
DeepCCS	[M-H]-	230.292	30932474
DeepCCS	[M-2H]-	264.324	30932474
DeepCCS	[M+Na]+	238.633	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	12.2924 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.04 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2515.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	189.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	173.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	177.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	84.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	543.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	462.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	310.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	897.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	462.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1340.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	292.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	362.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	285.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	344.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	14.6 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-2,3-Dihydro-9-hydroxy-2[1-(6-sinapinoyl)beta-D-glucosyloxy-1-methylethyl]-7H-furo[3,2-g][1]benzopyran-7-one 10V, Positive-QTOF	splash10-03dm-0390102000-0f2eb38d2689f9334096	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-2,3-Dihydro-9-hydroxy-2[1-(6-sinapinoyl)beta-D-glucosyloxy-1-methylethyl]-7H-furo[3,2-g][1]benzopyran-7-one 20V, Positive-QTOF	splash10-03dj-0190000000-551b5a1a5fc21135c796	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-2,3-Dihydro-9-hydroxy-2[1-(6-sinapinoyl)beta-D-glucosyloxy-1-methylethyl]-7H-furo[3,2-g][1]benzopyran-7-one 40V, Positive-QTOF	splash10-002v-0910000000-db0f46ac728ca3556c20	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-2,3-Dihydro-9-hydroxy-2[1-(6-sinapinoyl)beta-D-glucosyloxy-1-methylethyl]-7H-furo[3,2-g][1]benzopyran-7-one 10V, Negative-QTOF	splash10-0c29-0092002000-65f33d0076cd07ec8745	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-2,3-Dihydro-9-hydroxy-2[1-(6-sinapinoyl)beta-D-glucosyloxy-1-methylethyl]-7H-furo[3,2-g][1]benzopyran-7-one 20V, Negative-QTOF	splash10-096r-0190000000-d6213d42a032e5dffabc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-2,3-Dihydro-9-hydroxy-2[1-(6-sinapinoyl)beta-D-glucosyloxy-1-methylethyl]-7H-furo[3,2-g][1]benzopyran-7-one 40V, Negative-QTOF	splash10-0ck9-0290000000-10e2ec205ed83d1448bc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-2,3-Dihydro-9-hydroxy-2[1-(6-sinapinoyl)beta-D-glucosyloxy-1-methylethyl]-7H-furo[3,2-g][1]benzopyran-7-one 10V, Positive-QTOF	splash10-001j-0193017000-98d6b75fa03304aea5a5	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-2,3-Dihydro-9-hydroxy-2[1-(6-sinapinoyl)beta-D-glucosyloxy-1-methylethyl]-7H-furo[3,2-g][1]benzopyran-7-one 20V, Positive-QTOF	splash10-0002-0190000000-2bc6ee105cf059c0aafc	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-2,3-Dihydro-9-hydroxy-2[1-(6-sinapinoyl)beta-D-glucosyloxy-1-methylethyl]-7H-furo[3,2-g][1]benzopyran-7-one 40V, Positive-QTOF	splash10-004i-0790010000-d427c658e8481b1f3d3a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-2,3-Dihydro-9-hydroxy-2[1-(6-sinapinoyl)beta-D-glucosyloxy-1-methylethyl]-7H-furo[3,2-g][1]benzopyran-7-one 10V, Negative-QTOF	splash10-004i-0051109000-517c9dcaea2630eb6274	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-2,3-Dihydro-9-hydroxy-2[1-(6-sinapinoyl)beta-D-glucosyloxy-1-methylethyl]-7H-furo[3,2-g][1]benzopyran-7-one 20V, Negative-QTOF	splash10-054k-2962252000-f3d4082070b20326aa54	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-2,3-Dihydro-9-hydroxy-2[1-(6-sinapinoyl)beta-D-glucosyloxy-1-methylethyl]-7H-furo[3,2-g][1]benzopyran-7-one 40V, Negative-QTOF	splash10-0kmu-0550091000-5a6d2d6e7838ab487245	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001752

KNApSAcK ID

Not Available

Chemspider ID

59696242

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for (+)-2,3-Dihydro-9-hydroxy-2[1-(6-sinapinoyl)beta-D-glucosyloxy-1-methylethyl]-7H-furo[3,2-g][1]benzopyran-7-one (HMDB0302019)

MOL for HMDB0302019 ((+)-2,3-Dihydro-9-hydroxy-2[1-(6-sinapinoyl)beta-D-glucosyloxy-1-methylethyl]-7H-furo[3,2-g][1]benzopyran-7-one)

3D MOL for HMDB0302019 ((+)-2,3-Dihydro-9-hydroxy-2[1-(6-sinapinoyl)beta-D-glucosyloxy-1-methylethyl]-7H-furo[3,2-g][1]benzopyran-7-one)

3D SDF for HMDB0302019 ((+)-2,3-Dihydro-9-hydroxy-2[1-(6-sinapinoyl)beta-D-glucosyloxy-1-methylethyl]-7H-furo[3,2-g][1]benzopyran-7-one)

3D-SDF for HMDB0302019 ((+)-2,3-Dihydro-9-hydroxy-2[1-(6-sinapinoyl)beta-D-glucosyloxy-1-methylethyl]-7H-furo[3,2-g][1]benzopyran-7-one)

PDB for HMDB0302019 ((+)-2,3-Dihydro-9-hydroxy-2[1-(6-sinapinoyl)beta-D-glucosyloxy-1-methylethyl]-7H-furo[3,2-g][1]benzopyran-7-one)

3D PDB for HMDB0302019 ((+)-2,3-Dihydro-9-hydroxy-2[1-(6-sinapinoyl)beta-D-glucosyloxy-1-methylethyl]-7H-furo[3,2-g][1]benzopyran-7-one)

SMILES for HMDB0302019 ((+)-2,3-Dihydro-9-hydroxy-2[1-(6-sinapinoyl)beta-D-glucosyloxy-1-methylethyl]-7H-furo[3,2-g][1]benzopyran-7-one)

INCHI for HMDB0302019 ((+)-2,3-Dihydro-9-hydroxy-2[1-(6-sinapinoyl)beta-D-glucosyloxy-1-methylethyl]-7H-furo[3,2-g][1]benzopyran-7-one)

Structure for HMDB0302019 ((+)-2,3-Dihydro-9-hydroxy-2[1-(6-sinapinoyl)beta-D-glucosyloxy-1-methylethyl]-7H-furo[3,2-g][1]benzopyran-7-one)

3D Structure for HMDB0302019 ((+)-2,3-Dihydro-9-hydroxy-2[1-(6-sinapinoyl)beta-D-glucosyloxy-1-methylethyl]-7H-furo[3,2-g][1]benzopyran-7-one)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra