Hmdb loader

Showing metabocard for Procyanidin dimer B7 (HMDB0304725)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 11:57:20 UTC
Update Date2021-09-24 11:57:20 UTC
HMDB IDHMDB0304725
Secondary Accession NumbersNone
Metabolite Identification
Common NameProcyanidin dimer B7
DescriptionProcyanidin dimer B7 belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton. Based on a literature review a significant number of articles have been published on Procyanidin dimer B7.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304725 (Procyanidin dimer B7)

  Mrv1652301212022283D          

 28 30  0  0  0  0            999 V2000
    4.1461   -1.3947   -2.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9690   -0.9752   -2.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6067   -1.2336    0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3260   -1.0211   -1.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4886   -0.9927    1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2106   -0.7827   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4084    0.7977   -0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7262   -0.5672   -1.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351    1.0517    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1246   -1.6456    1.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9556   -1.2592   -0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872   -0.2120   -1.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8126   -0.7633    1.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4581    1.4211    0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2208    0.0400   -0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2152   -0.4808    1.4011 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0543    0.6381    0.9549 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6877    1.3136   -0.3107 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7106    0.5678   -1.1678 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6527    0.0018   -0.2105 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3882   -2.6699    2.4082 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7343   -0.5171    2.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8284    2.4609    1.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0568    1.6208    1.9745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8136    1.5830   -1.1209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4190   -0.5066   -1.7506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5046   -0.3892   -0.8418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3141   -0.9855    0.5019 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  2  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  2  0  0  0  0
  5 13  1  0  0  0  0
  6 13  2  0  0  0  0
  7 12  2  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  2  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  1  0  0  0
 18 19  1  0  0  0  0
 18 25  1  6  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  6  0  0  0
 20 28  1  0  0  0  0
M  END
Download

3D MOL for HMDB0304725 (Procyanidin dimer B7)

HMDB0304725
     RDKit          3D
Procyanidin dimer B7
 50 52  0  0  0  0  0  0  0  0999 V2000
   -3.6095    1.8697   -1.5885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8373    1.2027   -1.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6600   -0.0855   -0.8585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6665   -0.8101   -1.4622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6227   -1.1686   -0.6084 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9682   -0.0098   -0.2263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6325    0.3050   -0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1726    1.5404    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1502    1.8819   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6153    3.1085    0.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0675    1.0523   -0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6405   -0.1587   -1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4814   -1.1744   -1.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914   -1.4675   -1.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5436   -0.8893   -0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1386   -0.4018    0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0475    0.2228    1.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3588    0.3442    1.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2737    0.9711    1.9829 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8117   -0.1411   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8846   -0.7507   -0.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2855   -0.5054   -1.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2756   -1.8920    0.5622 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3462   -2.6677    1.2500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9317   -0.8617    1.4188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0963   -0.4350    2.4495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4139    0.2729    0.5691 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6559    0.6814    1.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7584    2.7648   -1.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0667    1.0304   -2.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6399    1.7997   -1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6073   -0.6677   -0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0064   -1.9232   -1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8886    2.1983    0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9655    3.7268    0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0885    1.4201   -0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9858   -1.7989   -2.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1198   -2.3026   -2.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -0.5201    1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6880    0.6125    2.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3732    1.9866    1.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8662   -0.0429   -0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2588   -1.1332   -1.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0656   -1.4745   -1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0357   -2.5730    0.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6393   -3.6131    1.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8020   -1.3664    1.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9417    0.5388    2.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7625    1.1904    0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3415    0.1136    0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 12 22  2  0
  5 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27  3  1  0
 22  7  1  0
 21 15  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  1
  5 33  1  6
  8 34  1  0
 10 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  6
 24 46  1  0
 25 47  1  1
 26 48  1  0
 27 49  1  6
 28 50  1  0
M  END
Download

3D SDF for HMDB0304725 (Procyanidin dimer B7)

  Mrv1652301212022283D          

 28 30  0  0  0  0            999 V2000
    4.1461   -1.3947   -2.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9690   -0.9752   -2.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6067   -1.2336    0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3260   -1.0211   -1.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4886   -0.9927    1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2106   -0.7827   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4084    0.7977   -0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7262   -0.5672   -1.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351    1.0517    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1246   -1.6456    1.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9556   -1.2592   -0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872   -0.2120   -1.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8126   -0.7633    1.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4581    1.4211    0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2208    0.0400   -0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2152   -0.4808    1.4011 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0543    0.6381    0.9549 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6877    1.3136   -0.3107 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7106    0.5678   -1.1678 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6527    0.0018   -0.2105 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3882   -2.6699    2.4082 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7343   -0.5171    2.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8284    2.4609    1.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0568    1.6208    1.9745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8136    1.5830   -1.1209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4190   -0.5066   -1.7506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5046   -0.3892   -0.8418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3141   -0.9855    0.5019 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  2  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  2  0  0  0  0
  5 13  1  0  0  0  0
  6 13  2  0  0  0  0
  7 12  2  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  2  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  1  0  0  0
 18 19  1  0  0  0  0
 18 25  1  6  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  6  0  0  0
 20 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304725

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1-/t16-,17-,18+,19+,20-/m1/s1

> <INCHI_KEY>
HSTZMXCBWJGKHG-QQZCGJIKSA-N

> <FORMULA>
C20H22O8

> <MOLECULAR_WEIGHT>
390.388

> <EXACT_MASS>
390.131467668

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
39.29534902958126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5S,6R)-2-{3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
1.134322793

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.720117631170218

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.101978168495853

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343730565

> <JCHEM_POLAR_SURFACE_AREA>
139.84

> <JCHEM_REFRACTIVITY>
99.59989999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5S,6R)-2-{3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304725 (Procyanidin dimer B7)

HMDB0304725
     RDKit          3D
Procyanidin dimer B7
 50 52  0  0  0  0  0  0  0  0999 V2000
   -3.6095    1.8697   -1.5885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8373    1.2027   -1.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6600   -0.0855   -0.8585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6665   -0.8101   -1.4622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6227   -1.1686   -0.6084 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9682   -0.0098   -0.2263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6325    0.3050   -0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1726    1.5404    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1502    1.8819   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6153    3.1085    0.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0675    1.0523   -0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6405   -0.1587   -1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4814   -1.1744   -1.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914   -1.4675   -1.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5436   -0.8893   -0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1386   -0.4018    0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0475    0.2228    1.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3588    0.3442    1.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2737    0.9711    1.9829 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8117   -0.1411   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8846   -0.7507   -0.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2855   -0.5054   -1.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2756   -1.8920    0.5622 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3462   -2.6677    1.2500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9317   -0.8617    1.4188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0963   -0.4350    2.4495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4139    0.2729    0.5691 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6559    0.6814    1.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7584    2.7648   -1.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0667    1.0304   -2.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6399    1.7997   -1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6073   -0.6677   -0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0064   -1.9232   -1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8886    2.1983    0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9655    3.7268    0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0885    1.4201   -0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9858   -1.7989   -2.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1198   -2.3026   -2.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -0.5201    1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6880    0.6125    2.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3732    1.9866    1.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8662   -0.0429   -0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2588   -1.1332   -1.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0656   -1.4745   -1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0357   -2.5730    0.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6393   -3.6131    1.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8020   -1.3664    1.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9417    0.5388    2.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7625    1.1904    0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3415    0.1136    0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 12 22  2  0
  5 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27  3  1  0
 22  7  1  0
 21 15  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  1
  5 33  1  6
  8 34  1  0
 10 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  6
 24 46  1  0
 25 47  1  1
 26 48  1  0
 27 49  1  6
 28 50  1  0
M  END
Download

PDB for HMDB0304725 (Procyanidin dimer B7)

HEADER    PROTEIN                                 21-JAN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JAN-20         0                                  
HETATM    1  C   UNK     0       4.146  -1.395  -2.073  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.969  -0.975  -2.310  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.607  -1.234   0.384  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.326  -1.021  -1.174  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.489  -0.993   1.438  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.211  -0.783  -0.151  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.408   0.798  -0.669  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.726  -0.567  -1.530  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.135   1.052   0.102  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.125  -1.646   1.821  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.956  -1.259  -0.925  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.087  -0.212  -1.521  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.813  -0.763   1.165  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.458   1.421   0.131  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.221   0.040  -0.747  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.215  -0.481   1.401  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.054   0.638   0.955  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.688   1.314  -0.311  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.711   0.568  -1.168  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.653   0.002  -0.211  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.388  -2.670   2.408  0.00  0.00           O+0
HETATM   22  O   UNK     0       7.734  -0.517   2.184  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.828   2.461   1.002  0.00  0.00           O+0
HETATM   24  O   UNK     0      -5.057   1.621   1.974  0.00  0.00           O+0
HETATM   25  O   UNK     0      -5.814   1.583  -1.121  0.00  0.00           O+0
HETATM   26  O   UNK     0      -4.419  -0.507  -1.751  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.505  -0.389  -0.842  0.00  0.00           O+0
HETATM   28  O   UNK     0      -3.314  -0.986   0.502  0.00  0.00           O+0
CONECT    1    2   11                                                       
CONECT    2    1   12                                                       
CONECT    3    5   11                                                       
CONECT    4    6   11                                                       
CONECT    5    3   13                                                       
CONECT    6    4   13                                                       
CONECT    7   12   14                                                       
CONECT    8   12   15                                                       
CONECT    9   14   15                                                       
CONECT   10   16   21                                                       
CONECT   11    1    3    4                                                  
CONECT   12    2    7    8                                                  
CONECT   13    5    6   22                                                  
CONECT   14    7    9   23                                                  
CONECT   15    8    9   27                                                  
CONECT   16   10   17   28                                                  
CONECT   17   16   18   24                                                  
CONECT   18   17   19   25                                                  
CONECT   19   18   20   26                                                  
CONECT   20   19   27   28                                                  
CONECT   21   10                                                            
CONECT   22   13                                                            
CONECT   23   14                                                            
CONECT   24   17                                                            
CONECT   25   18                                                            
CONECT   26   19                                                            
CONECT   27   15   20                                                       
CONECT   28   16   20                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END
Download

3D PDB for HMDB0304725 (Procyanidin dimer B7)

COMPND    HMDB0304725
HETATM    1  O1  UNL     1      -3.610   1.870  -1.588  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.837   1.203  -1.638  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.660  -0.086  -0.859  1.00  0.00           C  
HETATM    4  O2  UNL     1      -3.666  -0.810  -1.462  1.00  0.00           O  
HETATM    5  C3  UNL     1      -2.623  -1.169  -0.608  1.00  0.00           C  
HETATM    6  O3  UNL     1      -1.968  -0.010  -0.226  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.633   0.305  -0.411  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.173   1.540   0.056  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.150   1.882  -0.114  1.00  0.00           C  
HETATM   10  O4  UNL     1       1.615   3.108   0.347  1.00  0.00           O  
HETATM   11  C7  UNL     1       2.067   1.052  -0.733  1.00  0.00           C  
HETATM   12  C8  UNL     1       1.640  -0.159  -1.194  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.481  -1.174  -1.775  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.691  -1.467  -1.501  1.00  0.00           C  
HETATM   15  C11 UNL     1       4.544  -0.889  -0.518  1.00  0.00           C  
HETATM   16  C12 UNL     1       4.139  -0.402   0.675  1.00  0.00           C  
HETATM   17  C13 UNL     1       5.047   0.223   1.517  1.00  0.00           C  
HETATM   18  C14 UNL     1       6.359   0.344   1.140  1.00  0.00           C  
HETATM   19  O5  UNL     1       7.274   0.971   1.983  1.00  0.00           O  
HETATM   20  C15 UNL     1       6.812  -0.141  -0.066  1.00  0.00           C  
HETATM   21  C16 UNL     1       5.885  -0.751  -0.871  1.00  0.00           C  
HETATM   22  C17 UNL     1       0.285  -0.505  -1.020  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.276  -1.892   0.562  1.00  0.00           C  
HETATM   24  O6  UNL     1      -2.346  -2.668   1.250  1.00  0.00           O  
HETATM   25  C19 UNL     1      -3.932  -0.862   1.419  1.00  0.00           C  
HETATM   26  O7  UNL     1      -3.096  -0.435   2.449  1.00  0.00           O  
HETATM   27  C20 UNL     1      -4.414   0.273   0.569  1.00  0.00           C  
HETATM   28  O8  UNL     1      -5.656   0.681   1.109  1.00  0.00           O  
HETATM   29  H1  UNL     1      -3.758   2.765  -1.188  1.00  0.00           H  
HETATM   30  H2  UNL     1      -5.067   1.030  -2.701  1.00  0.00           H  
HETATM   31  H3  UNL     1      -5.640   1.800  -1.172  1.00  0.00           H  
HETATM   32  H4  UNL     1      -5.607  -0.668  -0.905  1.00  0.00           H  
HETATM   33  H5  UNL     1      -2.006  -1.923  -1.117  1.00  0.00           H  
HETATM   34  H6  UNL     1      -0.889   2.198   0.544  1.00  0.00           H  
HETATM   35  H7  UNL     1       0.965   3.727   0.800  1.00  0.00           H  
HETATM   36  H8  UNL     1       3.088   1.420  -0.874  1.00  0.00           H  
HETATM   37  H9  UNL     1       1.986  -1.799  -2.600  1.00  0.00           H  
HETATM   38  H10 UNL     1       4.120  -2.303  -2.136  1.00  0.00           H  
HETATM   39  H11 UNL     1       3.109  -0.520   1.057  1.00  0.00           H  
HETATM   40  H12 UNL     1       4.688   0.612   2.483  1.00  0.00           H  
HETATM   41  H13 UNL     1       7.373   1.987   1.850  1.00  0.00           H  
HETATM   42  H14 UNL     1       7.866  -0.043  -0.366  1.00  0.00           H  
HETATM   43  H15 UNL     1       6.259  -1.133  -1.829  1.00  0.00           H  
HETATM   44  H16 UNL     1      -0.066  -1.474  -1.389  1.00  0.00           H  
HETATM   45  H17 UNL     1      -4.036  -2.573   0.124  1.00  0.00           H  
HETATM   46  H18 UNL     1      -2.639  -3.613   1.352  1.00  0.00           H  
HETATM   47  H19 UNL     1      -4.802  -1.366   1.930  1.00  0.00           H  
HETATM   48  H20 UNL     1      -2.942   0.539   2.450  1.00  0.00           H  
HETATM   49  H21 UNL     1      -3.762   1.190   0.668  1.00  0.00           H  
HETATM   50  H22 UNL     1      -6.342   0.114   0.677  1.00  0.00           H  
CONECT    1    2   29
CONECT    2    3   30   31
CONECT    3    4   27   32
CONECT    4    5
CONECT    5    6   23   33
CONECT    6    7
CONECT    7    8    8   22
CONECT    8    9   34
CONECT    9   10   11   11
CONECT   10   35
CONECT   11   12   36
CONECT   12   13   22   22
CONECT   13   14   14   37
CONECT   14   15   38
CONECT   15   16   16   21
CONECT   16   17   39
CONECT   17   18   18   40
CONECT   18   19   20
CONECT   19   41
CONECT   20   21   21   42
CONECT   21   43
CONECT   22   44
CONECT   23   24   25   45
CONECT   24   46
CONECT   25   26   27   47
CONECT   26   48
CONECT   27   28   49
CONECT   28   50
END
Download

SMILES for HMDB0304725 (Procyanidin dimer B7)

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

INCHI for HMDB0304725 (Procyanidin dimer B7)

InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1-/t16-,17-,18+,19+,20-/m1/s1
Download
View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC20H22O8
Average Molecular Weight390.388
Monoisotopic Molecular Weight390.131467668
IUPAC Name(2S,3S,4S,5S,6R)-2-{3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name(2S,3S,4S,5S,6R)-2-{3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
OC[C@H]1O[C@@H](OC2=CC(\C=C/C3=CC=C(O)C=C3)=CC(O)=C2)[C@@H](O)[C@@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1-/t16-,17-,18+,19+,20-/m1/s1
InChI KeyHSTZMXCBWJGKHG-QQZCGJIKSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassStilbenes
Sub ClassStilbene glycosides
Direct ParentStilbene glycosides
Alternative Parents
Substituents
  • Stilbene glycoside
  • Phenolic glycoside
  • Hexose monosaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Phenoxy compound
  • Styrene
  • Phenol ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Monosaccharide
  • Benzenoid
  • Oxane
  • Secondary alcohol
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Alcohol
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Procyanidin dimer B7 10V, Positive-QTOFsplash10-002f-0379000000-4639446e59c08369033a2021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Procyanidin dimer B7 20V, Positive-QTOFsplash10-004i-0291000000-ac58ee5ca16944f55b562021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Procyanidin dimer B7 40V, Positive-QTOFsplash10-056r-6971000000-afdad1828cefb6d7a2402021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Procyanidin dimer B7 10V, Negative-QTOFsplash10-004r-0198000000-9934725a20b55110e6d52021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Procyanidin dimer B7 20V, Negative-QTOFsplash10-004i-0190000000-62213d621bca2d53440b2021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Procyanidin dimer B7 40V, Negative-QTOFsplash10-004i-0690000000-d9a755192ce412236cad2021-10-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound92475771
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available