Showing metabocard for Myricetin 3-O-glucoside (MMDBc0033689)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:59:04 UTC
Update Date2022-08-31 22:37:46 UTC
Metabolite IDMMDBc0033689
Metabolite Identification
Common NameMyricetin 3-O-glucoside
DescriptionMyricetin 3-glucoside is the 3-glucoside of the flavonol myricetin, a type of polyphenol. Polyphenol are secondary plant metabolites and components of grapes, wines and beers. They contribute to the sensory characteristics of wine. Yeast can influence the polyphenolic wine composition by adsorbing them throught its cell wall during wine making. [Caridi 2004]
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f121880a828>


  Mrv0541 02241218422D          

 34 37  0  0  0  0            999 V2000
    1.7853    3.5545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853    2.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853    1.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    1.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    2.7295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    1.0797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -0.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -0.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    0.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    1.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    1.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -0.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -0.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    1.4921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -3.4575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -2.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -2.2201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3569   -1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.9827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7853   -1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5002   -0.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.6325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7853   -2.2201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5002   -2.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.1577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    0.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    1.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581    1.4921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720   -3.4575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 30  1  1  0  0  0
 25 26  1  6  0  0  0
 25 28  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 27 34  1  6  0  0  0
 22 21  1  1  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f121880a828>

HMDB0303631
     RDKit          3D
Myricetin 3-glucoside
 54 57  0  0  0  0  0  0  0  0999 V2000
   -0.3416   -2.4740   -1.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7087   -1.8835   -0.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6888   -0.4965   -0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5206    0.1278   -0.8512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4597    0.1462    0.2529 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2973   -0.9317   -0.0539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5120   -0.9360    0.5526 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2541   -2.1763    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5082   -2.1920    0.7351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2385    0.3119    0.0249 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5892    0.2378    0.2407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652    1.4479    0.7590 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1198    2.6810    0.4326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1031    1.4427    0.3483 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4674    2.2074    1.3641 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8425    0.0916   -0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480    1.5208   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0898    1.9363    0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3657    3.2388    0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5062    3.6444    1.5656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4553    4.1867    0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7285    5.5123    0.7041 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260    3.8114   -0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4122    4.7552   -0.7135 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674    2.4756   -0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596   -0.6413   -0.2881 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420   -1.9126   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208   -2.6244   -0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2884   -3.9751   -0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5068   -4.6759   -0.4834 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -4.6406   -0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9588   -3.9476   -1.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7772   -4.5803   -1.4407 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845   -2.5719   -0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8524   -0.1208    1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4919   -0.8308    1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3755   -2.1164   -0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6827   -3.0574    0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2119   -2.0226    0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9633    0.4337   -1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0377    0.7076   -0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6778    1.2296    1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2265    3.2570    1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0645    2.0712   -0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4025    3.1532    1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8058    1.1844    0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1362    2.9118    1.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5510    5.8058    1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4184    4.5313   -1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2029    2.1880   -1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1120   -2.0850   -0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7592   -5.0741    0.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1575   -5.7089   -1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -5.5735   -1.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  3 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 16 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34  2  1  0
 14  5  1  0
 25 17  1  0
 34 27  1  0
  5 35  1  1
  7 36  1  1
  8 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  6
 11 41  1  0
 12 42  1  1
 13 43  1  0
 14 44  1  6
 15 45  1  0
 18 46  1  0
 20 47  1  0
 22 48  1  0
 24 49  1  0
 25 50  1  0
 28 51  1  0
 30 52  1  0
 31 53  1  0
 33 54  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f121880a828>


  Mrv0541 02241218422D          

 34 37  0  0  0  0            999 V2000
    1.7853    3.5545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853    2.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853    1.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    1.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    2.7295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    1.0797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -0.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -0.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    0.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    1.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    1.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -0.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -0.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    1.4921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -3.4575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -2.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -2.2201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3569   -1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.9827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7853   -1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5002   -0.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.6325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7853   -2.2201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5002   -2.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.1577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    0.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    1.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581    1.4921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720   -3.4575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 30  1  1  0  0  0
 25 26  1  6  0  0  0
 25 28  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 27 34  1  6  0  0  0
 22 21  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033689

> <DATABASE_NAME>
MIME

> <SMILES>
OC[C@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15,17-18,21-28,30-31H,5H2/t12-,15-,17+,18-,21+/m1/s1

> <INCHI_KEY>
FOHXFLPXBUAOJM-LIBJPBHASA-N

> <FORMULA>
C21H20O13

> <MOLECULAR_WEIGHT>
480.3757

> <EXACT_MASS>
480.090390726

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
44.21120665301019

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
0.49

> <JCHEM_LOGP>
-0.44840061766666717

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.077433849564539

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.428092421833157

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648395395250552

> <JCHEM_POLAR_SURFACE_AREA>
226.82999999999996

> <JCHEM_REFRACTIVITY>
111.25639999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f121880a828>

HMDB0303631
     RDKit          3D
Myricetin 3-glucoside
 54 57  0  0  0  0  0  0  0  0999 V2000
   -0.3416   -2.4740   -1.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7087   -1.8835   -0.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6888   -0.4965   -0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5206    0.1278   -0.8512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4597    0.1462    0.2529 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2973   -0.9317   -0.0539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5120   -0.9360    0.5526 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2541   -2.1763    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5082   -2.1920    0.7351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2385    0.3119    0.0249 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5892    0.2378    0.2407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652    1.4479    0.7590 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1198    2.6810    0.4326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1031    1.4427    0.3483 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4674    2.2074    1.3641 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8425    0.0916   -0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480    1.5208   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0898    1.9363    0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3657    3.2388    0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5062    3.6444    1.5656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4553    4.1867    0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7285    5.5123    0.7041 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260    3.8114   -0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4122    4.7552   -0.7135 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674    2.4756   -0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596   -0.6413   -0.2881 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420   -1.9126   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208   -2.6244   -0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2884   -3.9751   -0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5068   -4.6759   -0.4834 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -4.6406   -0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9588   -3.9476   -1.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7772   -4.5803   -1.4407 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845   -2.5719   -0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8524   -0.1208    1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4919   -0.8308    1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3755   -2.1164   -0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6827   -3.0574    0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2119   -2.0226    0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9633    0.4337   -1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0377    0.7076   -0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6778    1.2296    1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2265    3.2570    1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0645    2.0712   -0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4025    3.1532    1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8058    1.1844    0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1362    2.9118    1.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5510    5.8058    1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4184    4.5313   -1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2029    2.1880   -1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1120   -2.0850   -0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7592   -5.0741    0.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1575   -5.7089   -1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -5.5735   -1.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  3 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 16 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34  2  1  0
 14  5  1  0
 25 17  1  0
 34 27  1  0
  5 35  1  1
  7 36  1  1
  8 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  6
 11 41  1  0
 12 42  1  1
 13 43  1  0
 14 44  1  6
 15 45  1  0
 18 46  1  0
 20 47  1  0
 22 48  1  0
 24 49  1  0
 25 50  1  0
 28 51  1  0
 30 52  1  0
 31 53  1  0
 33 54  1  0
M  END
Download

PDB for #<Metabolite:0x00007f121880a828>

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  O   UNK     0       3.333   6.635   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.333   5.095   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.001   4.325   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.001   2.785   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.333   2.015   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.667   2.785   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.667   4.325   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.002   5.095   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       6.002   2.015   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -3.335  -1.834   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.335  -0.294   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.667   0.476   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.667   2.015   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.335   2.785   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.001   2.015   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.001   0.476   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.668  -0.294   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.668  -1.834   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -6.002   2.785   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -0.668  -6.454   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.668  -4.914   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.666  -4.144   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.666  -2.604   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.001  -1.834   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.333  -2.604   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.667  -1.834   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.001  -4.914   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.333  -4.144   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.667  -4.914   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.001  -0.294   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.666   0.476   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.666   2.015   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.668   2.785   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.001  -6.454   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   32                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    2    6    8                                                  
CONECT    8    7                                                            
CONECT    9    6                                                            
CONECT   10   11                                                            
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   33                                                  
CONECT   16   11   15   17                                                  
CONECT   17   16   18   31                                                  
CONECT   18   17                                                            
CONECT   19   13                                                            
CONECT   20   21                                                            
CONECT   21   20   22                                                       
CONECT   22   23   27   21                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   30                                                  
CONECT   25   24   26   28                                                  
CONECT   26   25                                                            
CONECT   27   22   28   34                                                  
CONECT   28   25   27   29                                                  
CONECT   29   28                                                            
CONECT   30   24   31                                                       
CONECT   31   17   30   32                                                  
CONECT   32    4   31   33                                                  
CONECT   33   15   32                                                       
CONECT   34   27                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END
Download

3D PDB for #<Metabolite:0x00007f121880a828>

COMPND    HMDB0303631
HETATM    1  O1  UNL     1      -0.342  -2.474  -1.293  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.709  -1.883  -0.971  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.689  -0.497  -0.726  1.00  0.00           C  
HETATM    4  O2  UNL     1      -0.521   0.128  -0.851  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.460   0.146   0.253  1.00  0.00           C  
HETATM    6  O3  UNL     1      -2.297  -0.932  -0.054  1.00  0.00           O  
HETATM    7  C4  UNL     1      -3.512  -0.936   0.553  1.00  0.00           C  
HETATM    8  C5  UNL     1      -4.254  -2.176   0.116  1.00  0.00           C  
HETATM    9  O4  UNL     1      -5.508  -2.192   0.735  1.00  0.00           O  
HETATM   10  C6  UNL     1      -4.239   0.312   0.025  1.00  0.00           C  
HETATM   11  O5  UNL     1      -5.589   0.238   0.241  1.00  0.00           O  
HETATM   12  C7  UNL     1      -3.565   1.448   0.759  1.00  0.00           C  
HETATM   13  O6  UNL     1      -4.120   2.681   0.433  1.00  0.00           O  
HETATM   14  C8  UNL     1      -2.103   1.443   0.348  1.00  0.00           C  
HETATM   15  O7  UNL     1      -1.467   2.207   1.364  1.00  0.00           O  
HETATM   16  C9  UNL     1       1.843   0.092  -0.388  1.00  0.00           C  
HETATM   17  C10 UNL     1       1.948   1.521  -0.116  1.00  0.00           C  
HETATM   18  C11 UNL     1       3.090   1.936   0.586  1.00  0.00           C  
HETATM   19  C12 UNL     1       3.366   3.239   0.865  1.00  0.00           C  
HETATM   20  O8  UNL     1       4.506   3.644   1.566  1.00  0.00           O  
HETATM   21  C13 UNL     1       2.455   4.187   0.423  1.00  0.00           C  
HETATM   22  O9  UNL     1       2.729   5.512   0.704  1.00  0.00           O  
HETATM   23  C14 UNL     1       1.326   3.811  -0.269  1.00  0.00           C  
HETATM   24  O10 UNL     1       0.412   4.755  -0.713  1.00  0.00           O  
HETATM   25  C15 UNL     1       1.067   2.476  -0.542  1.00  0.00           C  
HETATM   26  O11 UNL     1       2.960  -0.641  -0.288  1.00  0.00           O  
HETATM   27  C16 UNL     1       3.042  -1.913  -0.498  1.00  0.00           C  
HETATM   28  C17 UNL     1       4.221  -2.624  -0.382  1.00  0.00           C  
HETATM   29  C18 UNL     1       4.288  -3.975  -0.609  1.00  0.00           C  
HETATM   30  O12 UNL     1       5.507  -4.676  -0.483  1.00  0.00           O  
HETATM   31  C19 UNL     1       3.138  -4.641  -0.965  1.00  0.00           C  
HETATM   32  C20 UNL     1       1.959  -3.948  -1.084  1.00  0.00           C  
HETATM   33  O13 UNL     1       0.777  -4.580  -1.441  1.00  0.00           O  
HETATM   34  C21 UNL     1       1.885  -2.572  -0.854  1.00  0.00           C  
HETATM   35  H1  UNL     1      -0.852  -0.121   1.142  1.00  0.00           H  
HETATM   36  H2  UNL     1      -3.492  -0.831   1.649  1.00  0.00           H  
HETATM   37  H3  UNL     1      -4.376  -2.116  -0.993  1.00  0.00           H  
HETATM   38  H4  UNL     1      -3.683  -3.057   0.425  1.00  0.00           H  
HETATM   39  H5  UNL     1      -6.212  -2.023   0.052  1.00  0.00           H  
HETATM   40  H6  UNL     1      -3.963   0.434  -1.056  1.00  0.00           H  
HETATM   41  H7  UNL     1      -6.038   0.708  -0.527  1.00  0.00           H  
HETATM   42  H8  UNL     1      -3.678   1.230   1.855  1.00  0.00           H  
HETATM   43  H9  UNL     1      -4.226   3.257   1.253  1.00  0.00           H  
HETATM   44  H10 UNL     1      -2.064   2.071  -0.569  1.00  0.00           H  
HETATM   45  H11 UNL     1      -1.403   3.153   1.108  1.00  0.00           H  
HETATM   46  H12 UNL     1       3.806   1.184   0.935  1.00  0.00           H  
HETATM   47  H13 UNL     1       5.136   2.912   1.865  1.00  0.00           H  
HETATM   48  H14 UNL     1       3.551   5.806   1.210  1.00  0.00           H  
HETATM   49  H15 UNL     1      -0.418   4.531  -1.217  1.00  0.00           H  
HETATM   50  H16 UNL     1       0.203   2.188  -1.108  1.00  0.00           H  
HETATM   51  H17 UNL     1       5.112  -2.085  -0.102  1.00  0.00           H  
HETATM   52  H18 UNL     1       5.759  -5.074   0.412  1.00  0.00           H  
HETATM   53  H19 UNL     1       3.157  -5.709  -1.152  1.00  0.00           H  
HETATM   54  H20 UNL     1       0.742  -5.573  -1.625  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   34
CONECT    3    4   16   16
CONECT    4    5
CONECT    5    6   14   35
CONECT    6    7
CONECT    7    8   10   36
CONECT    8    9   37   38
CONECT    9   39
CONECT   10   11   12   40
CONECT   11   41
CONECT   12   13   14   42
CONECT   13   43
CONECT   14   15   44
CONECT   15   45
CONECT   16   17   26
CONECT   17   18   18   25
CONECT   18   19   46
CONECT   19   20   21   21
CONECT   20   47
CONECT   21   22   23
CONECT   22   48
CONECT   23   24   25   25
CONECT   24   49
CONECT   25   50
CONECT   26   27
CONECT   27   28   28   34
CONECT   28   29   51
CONECT   29   30   31   31
CONECT   30   52
CONECT   31   32   53
CONECT   32   33   34   34
CONECT   33   54
END
Download

SMILES for #<Metabolite:0x00007f121880a828>

OC[C@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O
Download

INCHI for #<Metabolite:0x00007f121880a828>

InChI=1S/C21H20O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15,17-18,21-28,30-31H,5H2/t12-,15-,17+,18-,21+/m1/s1
Download
SynonymsNot Available
Molecular FormulaC21H20O13
Average Mass480.3757
Monoisotopic Mass480.090390726
IUPAC Name5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one
Traditional Name5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CAS Registry NumberNot Available
SMILES
OC[C@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C21H20O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15,17-18,21-28,30-31H,5H2/t12-,15-,17+,18-,21+/m1/s1
InChI KeyFOHXFLPXBUAOJM-LIBJPBHASA-N