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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 11:54:15 UTC

Update Date

2021-09-24 11:54:16 UTC

HMDB ID

HMDB0304718

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pelargonidin 3-O-glucoside

Description

(1Z,2R,3R)-2-(3,5-dihydroxyphenyl)-3-(4-hydroxyphenyl)-1-[(4-hydroxyphenyl)methylidene]-2,3-dihydro-1H-indene-4,6-diol belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Based on a literature review very few articles have been published on (1Z,2R,3R)-2-(3,5-dihydroxyphenyl)-3-(4-hydroxyphenyl)-1-[(4-hydroxyphenyl)methylidene]-2,3-dihydro-1H-indene-4,6-diol.

Structure

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


  Mrv1652304022019493D          

 34 38  0  0  0  0            999 V2000
    4.3297    1.0145   -0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994   -0.6142   -1.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3547   -0.8311   -0.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0942   -0.6235    1.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5124    0.5462   -0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3684   -1.0780   -2.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7182   -0.8873   -0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4648   -0.6785    1.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9020    0.9155   -0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8810    2.2488   -1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2209    2.8056    1.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6917    4.4106   -0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1744   -1.9197    1.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7760   -3.8276    1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1611    0.4240   -0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4903   -0.6974    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8228    1.8550    0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5431   -0.4811   -1.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2893   -0.8102    0.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3066    3.5031   -1.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6475    4.0550    0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0234   -3.2600    1.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0199    0.1950    0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0825   -1.2066    0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3513   -3.0878    0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3913    0.5688    0.7325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0758   -0.6308    0.1145 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2178   -1.7562    0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7702   -0.9198   -2.2629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6672   -0.8638    0.8127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442    3.8452   -2.8085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0363    4.9658    1.8441 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1026   -4.0383    1.7878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5421   -3.7214    0.7618 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 15  1  0  0  0  0
  2  6  1  0  0  0  0
  2 15  2  0  0  0  0
  3  7  2  0  0  0  0
  3 16  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  2  0  0  0  0
  5 18  1  0  0  0  0
  6 18  2  0  0  0  0
  7 19  1  0  0  0  0
  8 19  2  0  0  0  0
  9 15  1  0  0  0  0
  9 23  2  0  0  0  0
 10 17  2  0  0  0  0
 10 20  1  0  0  0  0
 11 17  1  0  0  0  0
 11 21  2  0  0  0  0
 12 20  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  2  0  0  0  0
 13 24  1  0  0  0  0
 14 22  1  0  0  0  0
 14 25  2  0  0  0  0
 27 16  1  1  0  0  0
 26 17  1  6  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 28  2  0  0  0  0
 25 28  1  0  0  0  0
 25 34  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0304718
     RDKit          3D
Pelargonidin 3-O-glucoside
 56 60  0  0  0  0  0  0  0  0999 V2000
    7.2203   -0.3126   -0.2343 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9051    0.1130   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9415   -0.6990   -0.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6248   -0.3114   -0.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1886    0.8612   -0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7715    1.2255   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249    0.4378    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744   -0.9324    0.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0046   -1.5029    1.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9107   -2.8325    1.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8824   -3.5143    2.6669 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785   -3.5525    1.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2450   -2.9808    0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3777   -3.6756    0.4795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1611   -1.6572    0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0322   -0.7033   -0.2217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4516   -1.0250   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3428   -0.6036    0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6791   -0.9639    0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1377   -1.7587   -0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4774   -2.1089   -0.3636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2685   -2.2021   -1.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9554   -1.8273   -1.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6736    0.6217    0.4208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1325    1.7996   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8791    2.0903   -1.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3591    3.2387   -2.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0617    3.4659   -3.5286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1151    4.1431   -1.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3865    3.8812   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1569    4.8095    0.5343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9046    2.7367    0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1783    1.6668    0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5226    1.2949    0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0124    0.1730    0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2185   -1.6167   -1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888   -0.9651   -1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4388    2.2215   -0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8643   -0.9476    1.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7884   -3.4985    3.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7087   -4.6138    1.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5476   -4.6437    0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6371   -0.6691   -1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9588    0.0199    1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3655   -0.6073    1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8335   -2.6887   -1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6421   -2.8340   -2.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2820   -2.1815   -1.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0116    0.6037    1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2878    1.3897   -2.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2193    3.9763   -3.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4947    5.0474   -1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6226    5.5439    1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1506    2.5727    1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    2.5795    0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3022    1.9164    0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 16 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
  5 33  1  0
 33 34  2  0
 34  2  1  0
 24  7  1  0
 32 25  1  0
 15  8  1  0
 23 17  1  0
  1 35  1  0
  3 36  1  0
  4 37  1  0
  6 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 16 43  1  6
 18 44  1  0
 19 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  1
 26 50  1  0
 28 51  1  0
 29 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
M  END


  Mrv1652304022019493D          

 34 38  0  0  0  0            999 V2000
    4.3297    1.0145   -0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994   -0.6142   -1.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3547   -0.8311   -0.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0942   -0.6235    1.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5124    0.5462   -0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3684   -1.0780   -2.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7182   -0.8873   -0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4648   -0.6785    1.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9020    0.9155   -0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8810    2.2488   -1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2209    2.8056    1.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6917    4.4106   -0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1744   -1.9197    1.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7760   -3.8276    1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1611    0.4240   -0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4903   -0.6974    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8228    1.8550    0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5431   -0.4811   -1.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2893   -0.8102    0.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3066    3.5031   -1.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6475    4.0550    0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0234   -3.2600    1.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0199    0.1950    0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0825   -1.2066    0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3513   -3.0878    0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3913    0.5688    0.7325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0758   -0.6308    0.1145 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2178   -1.7562    0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7702   -0.9198   -2.2629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6672   -0.8638    0.8127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442    3.8452   -2.8085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0363    4.9658    1.8441 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1026   -4.0383    1.7878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5421   -3.7214    0.7618 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 15  1  0  0  0  0
  2  6  1  0  0  0  0
  2 15  2  0  0  0  0
  3  7  2  0  0  0  0
  3 16  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  2  0  0  0  0
  5 18  1  0  0  0  0
  6 18  2  0  0  0  0
  7 19  1  0  0  0  0
  8 19  2  0  0  0  0
  9 15  1  0  0  0  0
  9 23  2  0  0  0  0
 10 17  2  0  0  0  0
 10 20  1  0  0  0  0
 11 17  1  0  0  0  0
 11 21  2  0  0  0  0
 12 20  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  2  0  0  0  0
 13 24  1  0  0  0  0
 14 22  1  0  0  0  0
 14 25  2  0  0  0  0
 27 16  1  1  0  0  0
 26 17  1  6  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 28  2  0  0  0  0
 25 28  1  0  0  0  0
 25 34  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304718

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C(\C=C2\[C@H]([C@@H](C3=C2C=C(O)C=C3O)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H22O6/c29-18-5-1-15(2-6-18)9-23-24-13-22(33)14-25(34)28(24)27(16-3-7-19(30)8-4-16)26(23)17-10-20(31)12-21(32)11-17/h1-14,26-27,29-34H/b23-9+/t26-,27+/m1/s1

> <INCHI_KEY>
BIQMSWPBPAKGSE-RVMRZQENSA-N

> <FORMULA>
C28H22O6

> <MOLECULAR_WEIGHT>
454.478

> <EXACT_MASS>
454.141638428

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
48.12665326698479

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1Z,2R,3R)-2-(3,5-dihydroxyphenyl)-3-(4-hydroxyphenyl)-1-[(4-hydroxyphenyl)methylidene]-2,3-dihydro-1H-indene-4,6-diol

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
5.682431151

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.244995204879514

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.788445745473323

> <JCHEM_PKA_STRONGEST_BASIC>
-5.46367868039991

> <JCHEM_POLAR_SURFACE_AREA>
121.38000000000001

> <JCHEM_REFRACTIVITY>
130.20639999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1Z,2R,3R)-2-(3,5-dihydroxyphenyl)-3-(4-hydroxyphenyl)-1-[(4-hydroxyphenyl)methylidene]-2,3-dihydroindene-4,6-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304718
     RDKit          3D
Pelargonidin 3-O-glucoside
 56 60  0  0  0  0  0  0  0  0999 V2000
    7.2203   -0.3126   -0.2343 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9051    0.1130   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9415   -0.6990   -0.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6248   -0.3114   -0.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1886    0.8612   -0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7715    1.2255   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249    0.4378    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744   -0.9324    0.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0046   -1.5029    1.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9107   -2.8325    1.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8824   -3.5143    2.6669 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785   -3.5525    1.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2450   -2.9808    0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3777   -3.6756    0.4795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1611   -1.6572    0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0322   -0.7033   -0.2217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4516   -1.0250   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3428   -0.6036    0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6791   -0.9639    0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1377   -1.7587   -0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4774   -2.1089   -0.3636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2685   -2.2021   -1.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9554   -1.8273   -1.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6736    0.6217    0.4208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1325    1.7996   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8791    2.0903   -1.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3591    3.2387   -2.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0617    3.4659   -3.5286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1151    4.1431   -1.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3865    3.8812   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1569    4.8095    0.5343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9046    2.7367    0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1783    1.6668    0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5226    1.2949    0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0124    0.1730    0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2185   -1.6167   -1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888   -0.9651   -1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4388    2.2215   -0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8643   -0.9476    1.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7884   -3.4985    3.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7087   -4.6138    1.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5476   -4.6437    0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6371   -0.6691   -1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9588    0.0199    1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3655   -0.6073    1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8335   -2.6887   -1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6421   -2.8340   -2.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2820   -2.1815   -1.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0116    0.6037    1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2878    1.3897   -2.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2193    3.9763   -3.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4947    5.0474   -1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6226    5.5439    1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1506    2.5727    1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    2.5795    0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3022    1.9164    0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 16 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
  5 33  1  0
 33 34  2  0
 34  2  1  0
 24  7  1  0
 32 25  1  0
 15  8  1  0
 23 17  1  0
  1 35  1  0
  3 36  1  0
  4 37  1  0
  6 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 16 43  1  6
 18 44  1  0
 19 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  1
 26 50  1  0
 28 51  1  0
 29 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
M  END

HEADER    PROTEIN                                 02-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-APR-20         0                                  
HETATM    1  C   UNK     0       4.330   1.014  -0.319  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.199  -0.614  -1.669  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.355  -0.831  -0.730  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.094  -0.624   1.607  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.512   0.546  -0.843  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.368  -1.078  -2.188  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.718  -0.887  -0.608  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.465  -0.679   1.748  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.902   0.916  -0.299  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.881   2.249  -1.067  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.221   2.806   1.182  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.692   4.411  -0.489  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.174  -1.920   1.070  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.776  -3.828   1.261  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.161   0.424  -0.740  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.490  -0.697   0.367  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.823   1.855   0.261  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.543  -0.481  -1.762  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.289  -0.810   0.650  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.307   3.503  -1.447  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.648   4.055   0.845  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.023  -3.260   1.374  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.020   0.195   0.301  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.083  -1.207   0.669  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.351  -3.088   0.848  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.391   0.569   0.733  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.076  -0.631   0.115  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.218  -1.756   0.543  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.770  -0.920  -2.263  0.00  0.00           O+0
HETATM   30  O   UNK     0      -6.667  -0.864   0.813  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.344   3.845  -2.809  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.036   4.966   1.844  0.00  0.00           O+0
HETATM   33  O   UNK     0       3.103  -4.038   1.788  0.00  0.00           O+0
HETATM   34  O   UNK     0      -1.542  -3.721   0.762  0.00  0.00           O+0
CONECT    1    5   15                                                       
CONECT    2    6   15                                                       
CONECT    3    7   16                                                       
CONECT    4    8   16                                                       
CONECT    5    1   18                                                       
CONECT    6    2   18                                                       
CONECT    7    3   19                                                       
CONECT    8    4   19                                                       
CONECT    9   15   23                                                       
CONECT   10   17   20                                                       
CONECT   11   17   21                                                       
CONECT   12   20   21                                                       
CONECT   13   22   24                                                       
CONECT   14   22   25                                                       
CONECT   15    1    2    9                                                  
CONECT   16    3    4   27                                                  
CONECT   17   10   11   26                                                  
CONECT   18    5    6   29                                                  
CONECT   19    7    8   30                                                  
CONECT   20   10   12   31                                                  
CONECT   21   11   12   32                                                  
CONECT   22   13   14   33                                                  
CONECT   23    9   24   26                                                  
CONECT   24   13   23   28                                                  
CONECT   25   14   28   34                                                  
CONECT   26   17   23   27                                                  
CONECT   27   16   26   28                                                  
CONECT   28   24   25   27                                                  
CONECT   29   18                                                            
CONECT   30   19                                                            
CONECT   31   20                                                            
CONECT   32   21                                                            
CONECT   33   22                                                            
CONECT   34   25                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

COMPND    HMDB0304718
HETATM    1  O1  UNL     1       7.220  -0.313  -0.234  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.905   0.113  -0.156  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.942  -0.699  -0.707  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.625  -0.311  -0.649  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.189   0.861  -0.064  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.771   1.225  -0.025  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.825   0.438   0.383  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.974  -0.932   0.881  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.005  -1.503   1.596  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.911  -2.832   1.950  1.00  0.00           C  
HETATM   11  O2  UNL     1       2.882  -3.514   2.667  1.00  0.00           O  
HETATM   12  C10 UNL     1       0.778  -3.552   1.574  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.245  -2.981   0.864  1.00  0.00           C  
HETATM   14  O3  UNL     1      -1.378  -3.676   0.480  1.00  0.00           O  
HETATM   15  C12 UNL     1      -0.161  -1.657   0.506  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.032  -0.703  -0.222  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.452  -1.025  -0.189  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.343  -0.604   0.765  1.00  0.00           C  
HETATM   19  C16 UNL     1      -4.679  -0.964   0.707  1.00  0.00           C  
HETATM   20  C17 UNL     1      -5.138  -1.759  -0.321  1.00  0.00           C  
HETATM   21  O4  UNL     1      -6.477  -2.109  -0.364  1.00  0.00           O  
HETATM   22  C18 UNL     1      -4.269  -2.202  -1.301  1.00  0.00           C  
HETATM   23  C19 UNL     1      -2.955  -1.827  -1.212  1.00  0.00           C  
HETATM   24  C20 UNL     1      -0.674   0.622   0.421  1.00  0.00           C  
HETATM   25  C21 UNL     1      -1.133   1.800  -0.295  1.00  0.00           C  
HETATM   26  C22 UNL     1      -0.879   2.090  -1.607  1.00  0.00           C  
HETATM   27  C23 UNL     1      -1.359   3.239  -2.196  1.00  0.00           C  
HETATM   28  O5  UNL     1      -1.062   3.466  -3.529  1.00  0.00           O  
HETATM   29  C24 UNL     1      -2.115   4.143  -1.489  1.00  0.00           C  
HETATM   30  C25 UNL     1      -2.387   3.881  -0.174  1.00  0.00           C  
HETATM   31  O6  UNL     1      -3.157   4.809   0.534  1.00  0.00           O  
HETATM   32  C26 UNL     1      -1.905   2.737   0.402  1.00  0.00           C  
HETATM   33  C27 UNL     1       4.178   1.667   0.486  1.00  0.00           C  
HETATM   34  C28 UNL     1       5.523   1.295   0.440  1.00  0.00           C  
HETATM   35  H1  UNL     1       8.012   0.173   0.120  1.00  0.00           H  
HETATM   36  H2  UNL     1       5.218  -1.617  -1.172  1.00  0.00           H  
HETATM   37  H3  UNL     1       2.889  -0.965  -1.092  1.00  0.00           H  
HETATM   38  H4  UNL     1       1.439   2.221  -0.352  1.00  0.00           H  
HETATM   39  H5  UNL     1       2.864  -0.948   1.907  1.00  0.00           H  
HETATM   40  H6  UNL     1       2.788  -3.499   3.684  1.00  0.00           H  
HETATM   41  H7  UNL     1       0.709  -4.614   1.860  1.00  0.00           H  
HETATM   42  H8  UNL     1      -1.548  -4.644   0.698  1.00  0.00           H  
HETATM   43  H9  UNL     1      -0.637  -0.669  -1.279  1.00  0.00           H  
HETATM   44  H10 UNL     1      -2.959   0.020   1.563  1.00  0.00           H  
HETATM   45  H11 UNL     1      -5.366  -0.607   1.490  1.00  0.00           H  
HETATM   46  H12 UNL     1      -6.834  -2.689  -1.106  1.00  0.00           H  
HETATM   47  H13 UNL     1      -4.642  -2.834  -2.115  1.00  0.00           H  
HETATM   48  H14 UNL     1      -2.282  -2.182  -1.987  1.00  0.00           H  
HETATM   49  H15 UNL     1      -1.012   0.604   1.465  1.00  0.00           H  
HETATM   50  H16 UNL     1      -0.288   1.390  -2.172  1.00  0.00           H  
HETATM   51  H17 UNL     1      -0.219   3.976  -3.759  1.00  0.00           H  
HETATM   52  H18 UNL     1      -2.495   5.047  -1.948  1.00  0.00           H  
HETATM   53  H19 UNL     1      -2.623   5.544   1.000  1.00  0.00           H  
HETATM   54  H20 UNL     1      -2.151   2.573   1.460  1.00  0.00           H  
HETATM   55  H21 UNL     1       3.901   2.580   0.949  1.00  0.00           H  
HETATM   56  H22 UNL     1       6.302   1.916   0.866  1.00  0.00           H  
CONECT    1    2   35
CONECT    2    3    3   34
CONECT    3    4   36
CONECT    4    5    5   37
CONECT    5    6   33
CONECT    6    7    7   38
CONECT    7    8   24
CONECT    8    9    9   15
CONECT    9   10   39
CONECT   10   11   12   12
CONECT   11   40
CONECT   12   13   41
CONECT   13   14   15   15
CONECT   14   42
CONECT   15   16
CONECT   16   17   24   43
CONECT   17   18   18   23
CONECT   18   19   44
CONECT   19   20   20   45
CONECT   20   21   22
CONECT   21   46
CONECT   22   23   23   47
CONECT   23   48
CONECT   24   25   49
CONECT   25   26   26   32
CONECT   26   27   50
CONECT   27   28   29   29
CONECT   28   51
CONECT   29   30   52
CONECT   30   31   32   32
CONECT   31   53
CONECT   32   54
CONECT   33   34   34   55
CONECT   34   56
END

HMDB0304718
     RDKit          3D
Pelargonidin 3-O-glucoside
 56 60  0  0  0  0  0  0  0  0999 V2000
    7.2203   -0.3126   -0.2343 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9051    0.1130   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9415   -0.6990   -0.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6248   -0.3114   -0.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1886    0.8612   -0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0046   -1.5029    1.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7785   -3.5525    1.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2685   -2.2021   -1.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9554   -1.8273   -1.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6736    0.6217    0.4208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1325    1.7996   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8791    2.0903   -1.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3591    3.2387   -2.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0617    3.4659   -3.5286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1151    4.1431   -1.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3865    3.8812   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1569    4.8095    0.5343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9046    2.7367    0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1783    1.6668    0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5226    1.2949    0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0124    0.1730    0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2185   -1.6167   -1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888   -0.9651   -1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4388    2.2215   -0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8643   -0.9476    1.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7884   -3.4985    3.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7087   -4.6138    1.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5476   -4.6437    0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6371   -0.6691   -1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 32 54  1  0
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 34 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Parthenocissin a	MeSH

Chemical Formula

C₂₈H₂₂O₆

Average Molecular Weight

454.478

Monoisotopic Molecular Weight

454.141638428

IUPAC Name

(1Z,2R,3R)-2-(3,5-dihydroxyphenyl)-3-(4-hydroxyphenyl)-1-[(4-hydroxyphenyl)methylidene]-2,3-dihydro-1H-indene-4,6-diol

Traditional Name

(1Z,2R,3R)-2-(3,5-dihydroxyphenyl)-3-(4-hydroxyphenyl)-1-[(4-hydroxyphenyl)methylidene]-2,3-dihydroindene-4,6-diol

CAS Registry Number

Not Available

SMILES

OC1=CC=C(\C=C2\[C@H]([C@@H](C3=C2C=C(O)C=C3O)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C=C1

InChI Identifier

InChI=1S/C28H22O6/c29-18-5-1-15(2-6-18)9-23-24-13-22(33)14-25(34)28(24)27(16-3-7-19(30)8-4-16)26(23)17-10-20(31)12-21(32)11-17/h1-14,26-27,29-34H/b23-9+/t26-,27+/m1/s1

InChI Key

BIQMSWPBPAKGSE-RVMRZQENSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Indane
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Strawberry (FooDB: FOOD00083)

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

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	4.08	ALOGPS
logP	5.68	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	8.79	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	121.38 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	130.21 m³·mol⁻¹	ChemAxon
Polarizability	48.13 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	211.803	32859911
AllCCS	[M+H-H2O]+	209.405	32859911
AllCCS	[M+Na]+	214.636	32859911
AllCCS	[M+NH4]+	214.006	32859911
AllCCS	[M-H]-	202.308	32859911
AllCCS	[M+Na-2H]-	201.736	32859911
AllCCS	[M+HCOO]-	201.281	32859911
DeepCCS	[M+H]+	212.265	30932474
DeepCCS	[M-H]-	210.195	30932474
DeepCCS	[M-2H]-	243.436	30932474
DeepCCS	[M+Na]+	218.178	30932474

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 - Pelargonidin 3-O-glucoside 10V, Positive-QTOF	splash10-0a4i-0002900000-fdb334937b47a4ea4fa0	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-O-glucoside 20V, Positive-QTOF	splash10-0a4j-0429700000-3757aef244d127fe229c	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-O-glucoside 40V, Positive-QTOF	splash10-0a70-0759700000-a498042c8e4ce62dfef2	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-O-glucoside 10V, Negative-QTOF	splash10-0udi-0000900000-f8d8ec9d4b963d4aa939	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-O-glucoside 20V, Negative-QTOF	splash10-0udi-0000900000-6aa711803adc1e80a0a5	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-O-glucoside 40V, Negative-QTOF	splash10-0bt9-1205900000-c0abb3bd8721c3f5fd96	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-O-glucoside 10V, Positive-QTOF	splash10-0a4i-0000900000-6fdc03fa69f503826ef0	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-O-glucoside 20V, Positive-QTOF	splash10-0a4i-0006900000-0a57393a4e66df04d306	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-O-glucoside 40V, Positive-QTOF	splash10-00or-0009500000-5e92a6d51fa10261187a	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-O-glucoside 10V, Negative-QTOF	splash10-0udi-0000900000-f06521fa4057fc1d6ca8	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-O-glucoside 20V, Negative-QTOF	splash10-0udi-0000900000-0b256372f98afdbf281b	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-O-glucoside 40V, Negative-QTOF	splash10-00kk-0019500000-4a74193416f048333442	2021-10-22	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

FDB097332

KNApSAcK ID

Not Available

Chemspider ID

Not Available

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 Pelargonidin 3-O-glucoside (HMDB0304718)

MOL for HMDB0304718 (Pelargonidin 3-O-glucoside)

3D MOL for HMDB0304718 (Pelargonidin 3-O-glucoside)

3D SDF for HMDB0304718 (Pelargonidin 3-O-glucoside)

3D-SDF for HMDB0304718 (Pelargonidin 3-O-glucoside)

PDB for HMDB0304718 (Pelargonidin 3-O-glucoside)

3D PDB for HMDB0304718 (Pelargonidin 3-O-glucoside)

SMILES for HMDB0304718 (Pelargonidin 3-O-glucoside)

INCHI for HMDB0304718 (Pelargonidin 3-O-glucoside)

Structure for HMDB0304718 (Pelargonidin 3-O-glucoside)

3D Structure for HMDB0304718 (Pelargonidin 3-O-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra