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Showing metabocard for Cinnamtannin A2 (HMDB0037661)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:54:54 UTC
Update Date2022-03-07 02:55:26 UTC
HMDB IDHMDB0037661
Secondary Accession Numbers
  • HMDB37661
Metabolite Identification
Common NameCinnamtannin A2
DescriptionCinnamtannin A2 belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. Cinnamtannin A2 is found, on average, in the highest concentration within chocolate and cocoa powder. Cinnamtannin A2 has also been detected, but not quantified in, several different foods, such as chinese cinnamons (Cinnamomum aromaticum), cocoa beans (Theobroma cacao), herbs and spices, and other cocoa product. This could make cinnamtannin A2 a potential biomarker for the consumption of these foods. Cinnamtannin A2 is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Cinnamtannin A2.
Structure
Data?1563863069
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037661 (Cinnamtannin A2)

Cinnamtannin A2
  Mrv1572001071617282D          

 84 95  0  0  0  0            999 V2000
   -0.9466   -3.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6611   -2.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3756   -4.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6611   -4.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9466   -4.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2322   -4.5045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4823   -4.0920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4823   -3.2670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2322   -2.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9113   -1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0037661 (Cinnamtannin A2)

HMDB0037661
     RDKit          3D
Cinnamtannin A2
134145  0  0  0  0  0  0  0  0999 V2000
   -8.1800   -4.2856    0.0526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4653   -3.0967    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2195   -3.0666    0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5123   -1.8904    0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2427   -1.8695    1.5535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0449   -0.7454    0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2676   -0.7170   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9783   -1.9047   -0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7560    0.5334   -0.6733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5821    1.6273    0.2581 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8874    2.9282   -0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3785    3.3766   -1.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7396    4.6203   -1.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5885    5.4858   -1.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9520    6.7284   -1.8035 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2838    1.5349    1.0312 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8019    2.8346    1.1225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3459    0.5794    0.4136 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.6242    1.4482   -1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1277    2.3489   -0.7816 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7951   -4.9088    4.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5135   -5.6861    5.0979 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0509   -4.6853    2.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1877   -5.3645    2.8493 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0037661 (Cinnamtannin A2)

Cinnamtannin A2
  Mrv1572001071617282D          

 84 95  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0037661

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@@H]1CC2=C(O)C=C(O)C([C@@H]3[C@@H](O)[C@H](OC4=C([C@@H]5[C@@H](O)[C@H](OC6=C([C@@H]7[C@@H](O)[C@H](OC8=CC(O)=CC(O)=C78)C7=CC=C(O)C(O)=C7)C(O)=CC(O)=C56)C5=CC=C(O)C(O)=C5)C(O)=CC(O)=C34)C3=CC=C(O)C(O)=C3)=C2O[C@@H]1C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C60H50O24/c61-23-13-34(71)42-41(14-23)81-55(20-2-6-26(63)31(68)10-20)51(78)48(42)44-36(73)17-38(75)46-50(53(80)57(83-59(44)46)22-4-8-28(65)33(70)12-22)47-39(76)18-37(74)45-49(52(79)56(84-60(45)47)21-3-7-27(64)32(69)11-21)43-35(72)16-29(66)24-15-40(77)54(82-58(24)43)19-1-5-25(62)30(67)9-19/h1-14,16-18,40,48-57,61-80H,15H2/t40-,48-,49+,50-,51-,52-,53-,54-,55-,56-,57-/m1/s1

> <INCHI_KEY>
QFLMUASKTWGRQE-JNIIMKSASA-N

> <FORMULA>
C60H50O24

> <MOLECULAR_WEIGHT>
1155.036

> <EXACT_MASS>
1154.26920249

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
115.37779358534476

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
20

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
5.757021010333332

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.020847148787773

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.610721987894308

> <JCHEM_PKA_STRONGEST_BASIC>
-5.2146223756239864

> <JCHEM_POLAR_SURFACE_AREA>
441.5200000000001

> <JCHEM_REFRACTIVITY>
291.52459999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0037661 (Cinnamtannin A2)

HMDB0037661
     RDKit          3D
Cinnamtannin A2
134145  0  0  0  0  0  0  0  0999 V2000
   -8.1800   -4.2856    0.0526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4653   -3.0967    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2195   -3.0666    0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5123   -1.8904    0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2427   -1.8695    1.5535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0449   -0.7454    0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2676   -0.7170   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9783   -1.9047   -0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7560    0.5334   -0.6733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5821    1.6273    0.2581 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8874    2.9282   -0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3785    3.3766   -1.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7396    4.6203   -1.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5885    5.4858   -1.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9520    6.7284   -1.8035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1093    5.0370   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9677    5.8913    0.5617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7538    3.8231    0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2838    1.5349    1.0312 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8019    2.8346    1.1225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3459    0.5794    0.4136 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9791    0.5158    0.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5609    0.9096    2.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4298    1.4456    3.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2429    0.8129    2.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2955    0.2981    1.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0441    0.2088    1.9548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6752   -0.1131    0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0154   -0.0011   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3445   -0.4282   -1.3256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5159   -0.9537   -2.2870 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6888   -2.4068   -2.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7708   -3.2673   -1.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9163   -4.6167   -1.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9801   -5.0921   -3.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1258   -6.4363   -3.3558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8993   -4.2111   -4.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9667   -4.6761   -5.4501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7524   -2.8751   -3.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0683   -0.7261   -2.0513 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3539   -1.8201   -2.6124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6520   -0.6143   -0.6045 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6037    0.1595   -0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242    1.4482   -1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5493    2.0475   -1.5119 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7717    2.2006   -1.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9562    1.6496   -0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1277    2.3489   -0.7816 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9799    0.3705   -0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8184   -0.3866   -0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733   -1.6607    0.3107 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9954   -2.3289    0.7654 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6585   -3.1904    1.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4145   -3.4106    3.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0326   -4.2106    4.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7951   -4.9088    4.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5135   -5.6861    5.0979 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0509   -4.6853    2.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1877   -5.3645    2.8493 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306   -3.8840    1.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0675   -1.3616    1.1813 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7309   -0.7876    2.4324 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2449   -0.2386    0.2043 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2410   -0.4637   -0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9401   -1.1290   -2.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332   -1.5387   -2.2333 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9356   -1.3700   -2.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2242   -0.9528   -2.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2567   -1.1795   -3.6663 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5605   -0.2760   -1.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5687   -0.0482   -0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8911    0.6242    0.5040 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0650    1.3343    0.7668 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6660    2.7893    0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0535    3.3919   -0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6615    4.6962   -0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8913    5.4391    1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4821    6.7653    1.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5046    4.8249    2.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7558    5.4969    3.2668 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9033    3.4766    2.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0650    1.2753   -0.3474 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1519    2.4753   -1.0669 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9435    0.1581   -1.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0745   -4.2397   -0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7892   -3.9827    1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9138   -2.7521    1.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9556   -1.8849   -0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3954    1.4485    1.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7072    2.7415   -2.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3129    4.9342   -2.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5686    7.3368   -1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3885    5.6348    1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1610    3.4795    1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4685    1.2126    2.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2390    3.3759    1.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2863    0.5258    2.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7850   -0.4254   -3.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7127   -2.8596   -0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8765   -4.0257   -6.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7264    0.1397   -2.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2113   -1.6292   -3.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3866   -2.8769    3.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7508   -3.7627    1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0354   -1.8660    1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3361   -0.0630    2.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7391    0.5925    0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282   -2.0207   -3.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7088   -1.8876   -3.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0436   -1.6869   -4.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4845    1.0103    1.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8665    2.8424   -1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1870    5.2149   -0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6296    7.3255    1.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4901    6.4495    3.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3668    3.0461    2.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0818    1.1617    0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5005    2.2917   -1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5635   -0.7068   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3951    0.5014   -2.2770 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  1  0
  4  6  2  0
  6  7  1  0
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 12 13  1  0
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 16 18  2  0
 10 19  1  0
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 22 23  2  0
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 82131  1  1
 83132  1  0
 84133  1  0
 84134  1  0
M  END
Download

PDB for HMDB0037661 (Cinnamtannin A2)

HEADER    PROTEIN                                 07-JAN-16   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Cinnamtannin A2                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JAN-16         0                                  
HETATM    1  C   UNK     0      -1.767  -6.098   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.101  -5.328   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.434  -6.098   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.434  -7.638   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.101  -8.408   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.767  -7.638   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.433  -8.408   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.900  -7.638   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.900  -6.098   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.433  -5.328   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.234  -5.328   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.568  -3.018   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.234  -3.788   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.568  -6.098   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.901  -5.328   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.901  -3.788   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.768  -5.328   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -3.101  -9.948   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.234  -8.408   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       6.235  -3.018   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       6.235  -6.098   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.857 -11.733   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.810 -11.733   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.810 -13.273   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.477 -14.043   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.857 -13.273   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.191 -14.043   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.524 -13.273   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.524 -11.733   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.191 -10.963   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.858 -10.963   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.192  -8.653   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.858  -9.423   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.192 -11.733   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.525 -10.963   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.525  -9.423   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.144 -10.963   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -0.477 -15.583   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       4.858 -14.043   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       8.859  -8.653   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       8.859 -11.733   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.477 -10.963   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.450 -17.276   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.116 -16.506   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.783 -17.276   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.783 -18.816   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.116 -19.586   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.450 -18.816   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.784 -19.586   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.117 -18.816   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.117 -17.276   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       4.784 -16.506   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       7.451 -16.506   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       8.785 -14.196   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       7.451 -14.966   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       8.785 -17.276   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      10.118 -16.506   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      10.118 -14.966   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -0.551 -16.506   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       2.116 -21.126   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       7.451 -19.586   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      11.452 -14.196   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      11.452 -17.276   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       6.074 -22.911   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       3.407 -22.911   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       3.407 -24.451   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       4.741 -25.221   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       6.074 -24.451   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       7.408 -25.221   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       8.742 -24.451   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       8.742 -22.911   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0       7.408 -22.141   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      10.075 -22.141   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      11.409 -19.831   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      10.075 -20.601   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      11.409 -22.911   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      12.743 -22.141   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      12.743 -20.601   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0       2.073 -22.141   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0       4.741 -26.761   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      10.075 -25.221   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      14.076 -19.831   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      14.076 -22.911   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0       4.741 -22.141   0.000  0.00  0.00           C+0
CONECT    1    2    6   10                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   17                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   18                                                  
CONECT    6    5    1    7                                                  
CONECT    7    8    6   42                                                  
CONECT    8    7    9   19                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    1                                                       
CONECT   11    9   13   14                                                  
CONECT   12   13   16                                                       
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   12   20                                                  
CONECT   17    3                                                            
CONECT   18    5                                                            
CONECT   19    8                                                            
CONECT   20   16                                                            
CONECT   21   15                                                            
CONECT   22   42   26   30                                                  
CONECT   23   42   24   37                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   38                                                  
CONECT   26   25   22   27                                                  
CONECT   27   28   26   44                                                  
CONECT   28   27   29   39                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   22                                                       
CONECT   31   29   33   34                                                  
CONECT   32   33   36                                                       
CONECT   33   31   32                                                       
CONECT   34   31   35                                                       
CONECT   35   34   36   41                                                  
CONECT   36   35   32   40                                                  
CONECT   37   23                                                            
CONECT   38   25                                                            
CONECT   39   28                                                            
CONECT   40   36                                                            
CONECT   41   35                                                            
CONECT   42   22   23    7                                                  
CONECT   43   44   48   52                                                  
CONECT   44   43   45   27                                                  
CONECT   45   44   46   59                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   60                                                  
CONECT   48   47   43   49                                                  
CONECT   49   50   48   84                                                  
CONECT   50   49   51   61                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51   43                                                       
CONECT   53   51   55   56                                                  
CONECT   54   55   58                                                       
CONECT   55   53   54                                                       
CONECT   56   53   57                                                       
CONECT   57   56   58   63                                                  
CONECT   58   57   54   62                                                  
CONECT   59   45                                                            
CONECT   60   47                                                            
CONECT   61   50                                                            
CONECT   62   58                                                            
CONECT   63   57                                                            
CONECT   64   84   68   72                                                  
CONECT   65   84   66   79                                                  
CONECT   66   65   67                                                       
CONECT   67   66   68   80                                                  
CONECT   68   67   64   69                                                  
CONECT   69   70   68                                                       
CONECT   70   69   71   81                                                  
CONECT   71   70   72   73                                                  
CONECT   72   71   64                                                       
CONECT   73   71   75   76                                                  
CONECT   74   75   78                                                       
CONECT   75   73   74                                                       
CONECT   76   73   77                                                       
CONECT   77   76   78   83                                                  
CONECT   78   77   74   82                                                  
CONECT   79   65                                                            
CONECT   80   67                                                            
CONECT   81   70                                                            
CONECT   82   78                                                            
CONECT   83   77                                                            
CONECT   84   64   65   49                                                  
MASTER        0    0    0    0    0    0    0    0   84    0  190    0
END
Download

3D PDB for HMDB0037661 (Cinnamtannin A2)

COMPND    HMDB0037661
HETATM    1  O1  UNL     1      -8.180  -4.286   0.053  1.00  0.00           O  
HETATM    2  C1  UNL     1      -7.465  -3.097   0.177  1.00  0.00           C  
HETATM    3  C2  UNL     1      -6.220  -3.067   0.796  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.512  -1.890   0.919  1.00  0.00           C  
HETATM    5  O2  UNL     1      -4.243  -1.870   1.553  1.00  0.00           O  
HETATM    6  C4  UNL     1      -6.045  -0.745   0.424  1.00  0.00           C  
HETATM    7  C5  UNL     1      -7.268  -0.717  -0.190  1.00  0.00           C  
HETATM    8  C6  UNL     1      -7.978  -1.905  -0.313  1.00  0.00           C  
HETATM    9  O3  UNL     1      -7.756   0.533  -0.673  1.00  0.00           O  
HETATM   10  C7  UNL     1      -7.582   1.627   0.258  1.00  0.00           C  
HETATM   11  C8  UNL     1      -7.887   2.928  -0.310  1.00  0.00           C  
HETATM   12  C9  UNL     1      -7.378   3.377  -1.521  1.00  0.00           C  
HETATM   13  C10 UNL     1      -7.740   4.620  -1.989  1.00  0.00           C  
HETATM   14  C11 UNL     1      -8.588   5.486  -1.341  1.00  0.00           C  
HETATM   15  O4  UNL     1      -8.952   6.728  -1.803  1.00  0.00           O  
HETATM   16  C12 UNL     1      -9.109   5.037  -0.110  1.00  0.00           C  
HETATM   17  O5  UNL     1      -9.968   5.891   0.562  1.00  0.00           O  
HETATM   18  C13 UNL     1      -8.754   3.823   0.343  1.00  0.00           C  
HETATM   19  C14 UNL     1      -6.284   1.535   1.031  1.00  0.00           C  
HETATM   20  O6  UNL     1      -5.802   2.835   1.123  1.00  0.00           O  
HETATM   21  C15 UNL     1      -5.346   0.579   0.414  1.00  0.00           C  
HETATM   22  C16 UNL     1      -3.979   0.516   0.831  1.00  0.00           C  
HETATM   23  C17 UNL     1      -3.561   0.910   2.058  1.00  0.00           C  
HETATM   24  O7  UNL     1      -4.430   1.446   3.035  1.00  0.00           O  
HETATM   25  C18 UNL     1      -2.243   0.813   2.439  1.00  0.00           C  
HETATM   26  C19 UNL     1      -1.296   0.298   1.549  1.00  0.00           C  
HETATM   27  O8  UNL     1       0.044   0.209   1.955  1.00  0.00           O  
HETATM   28  C20 UNL     1      -1.675  -0.113   0.296  1.00  0.00           C  
HETATM   29  C21 UNL     1      -3.015  -0.001  -0.055  1.00  0.00           C  
HETATM   30  O9  UNL     1      -3.345  -0.428  -1.326  1.00  0.00           O  
HETATM   31  C22 UNL     1      -2.516  -0.954  -2.287  1.00  0.00           C  
HETATM   32  C23 UNL     1      -2.689  -2.407  -2.543  1.00  0.00           C  
HETATM   33  C24 UNL     1      -2.771  -3.267  -1.468  1.00  0.00           C  
HETATM   34  C25 UNL     1      -2.916  -4.617  -1.758  1.00  0.00           C  
HETATM   35  C26 UNL     1      -2.980  -5.092  -3.057  1.00  0.00           C  
HETATM   36  O10 UNL     1      -3.126  -6.436  -3.356  1.00  0.00           O  
HETATM   37  C27 UNL     1      -2.899  -4.211  -4.129  1.00  0.00           C  
HETATM   38  O11 UNL     1      -2.967  -4.676  -5.450  1.00  0.00           O  
HETATM   39  C28 UNL     1      -2.752  -2.875  -3.847  1.00  0.00           C  
HETATM   40  C29 UNL     1      -1.068  -0.726  -2.051  1.00  0.00           C  
HETATM   41  O12 UNL     1      -0.354  -1.820  -2.612  1.00  0.00           O  
HETATM   42  C30 UNL     1      -0.652  -0.614  -0.604  1.00  0.00           C  
HETATM   43  C31 UNL     1       0.604   0.159  -0.608  1.00  0.00           C  
HETATM   44  C32 UNL     1       0.624   1.448  -1.081  1.00  0.00           C  
HETATM   45  O13 UNL     1      -0.549   2.048  -1.512  1.00  0.00           O  
HETATM   46  C33 UNL     1       1.772   2.201  -1.151  1.00  0.00           C  
HETATM   47  C34 UNL     1       2.956   1.650  -0.730  1.00  0.00           C  
HETATM   48  O14 UNL     1       4.128   2.349  -0.782  1.00  0.00           O  
HETATM   49  C35 UNL     1       2.980   0.370  -0.250  1.00  0.00           C  
HETATM   50  C36 UNL     1       1.818  -0.387  -0.181  1.00  0.00           C  
HETATM   51  O15 UNL     1       1.873  -1.661   0.311  1.00  0.00           O  
HETATM   52  C37 UNL     1       2.995  -2.329   0.765  1.00  0.00           C  
HETATM   53  C38 UNL     1       2.658  -3.190   1.901  1.00  0.00           C  
HETATM   54  C39 UNL     1       3.415  -3.411   3.027  1.00  0.00           C  
HETATM   55  C40 UNL     1       3.033  -4.211   4.034  1.00  0.00           C  
HETATM   56  C41 UNL     1       1.795  -4.909   4.026  1.00  0.00           C  
HETATM   57  O16 UNL     1       1.514  -5.686   5.098  1.00  0.00           O  
HETATM   58  C42 UNL     1       1.051  -4.685   2.904  1.00  0.00           C  
HETATM   59  O17 UNL     1      -0.188  -5.365   2.849  1.00  0.00           O  
HETATM   60  C43 UNL     1       1.431  -3.884   1.895  1.00  0.00           C  
HETATM   61  C44 UNL     1       4.068  -1.362   1.181  1.00  0.00           C  
HETATM   62  O18 UNL     1       3.731  -0.788   2.432  1.00  0.00           O  
HETATM   63  C45 UNL     1       4.245  -0.239   0.204  1.00  0.00           C  
HETATM   64  C46 UNL     1       5.241  -0.464  -0.855  1.00  0.00           C  
HETATM   65  C47 UNL     1       4.940  -1.129  -2.026  1.00  0.00           C  
HETATM   66  O19 UNL     1       3.633  -1.539  -2.233  1.00  0.00           O  
HETATM   67  C48 UNL     1       5.936  -1.370  -2.966  1.00  0.00           C  
HETATM   68  C49 UNL     1       7.224  -0.953  -2.744  1.00  0.00           C  
HETATM   69  O20 UNL     1       8.257  -1.180  -3.666  1.00  0.00           O  
HETATM   70  C50 UNL     1       7.560  -0.276  -1.569  1.00  0.00           C  
HETATM   71  C51 UNL     1       6.569  -0.048  -0.657  1.00  0.00           C  
HETATM   72  O21 UNL     1       6.891   0.624   0.504  1.00  0.00           O  
HETATM   73  C52 UNL     1       8.065   1.334   0.767  1.00  0.00           C  
HETATM   74  C53 UNL     1       7.666   2.789   0.873  1.00  0.00           C  
HETATM   75  C54 UNL     1       7.053   3.392  -0.197  1.00  0.00           C  
HETATM   76  C55 UNL     1       6.661   4.696  -0.152  1.00  0.00           C  
HETATM   77  C56 UNL     1       6.891   5.439   1.020  1.00  0.00           C  
HETATM   78  O22 UNL     1       6.482   6.765   1.033  1.00  0.00           O  
HETATM   79  C57 UNL     1       7.505   4.825   2.086  1.00  0.00           C  
HETATM   80  O23 UNL     1       7.756   5.497   3.267  1.00  0.00           O  
HETATM   81  C58 UNL     1       7.903   3.477   2.021  1.00  0.00           C  
HETATM   82  C59 UNL     1       9.065   1.275  -0.347  1.00  0.00           C  
HETATM   83  O24 UNL     1       9.152   2.475  -1.067  1.00  0.00           O  
HETATM   84  C60 UNL     1       8.943   0.158  -1.307  1.00  0.00           C  
HETATM   85  H1  UNL     1      -9.074  -4.240  -0.409  1.00  0.00           H  
HETATM   86  H2  UNL     1      -5.789  -3.983   1.196  1.00  0.00           H  
HETATM   87  H3  UNL     1      -3.914  -2.752   1.910  1.00  0.00           H  
HETATM   88  H4  UNL     1      -8.956  -1.885  -0.804  1.00  0.00           H  
HETATM   89  H5  UNL     1      -8.395   1.448   1.034  1.00  0.00           H  
HETATM   90  H6  UNL     1      -6.707   2.742  -2.077  1.00  0.00           H  
HETATM   91  H7  UNL     1      -7.313   4.934  -2.954  1.00  0.00           H  
HETATM   92  H8  UNL     1      -9.569   7.337  -1.311  1.00  0.00           H  
HETATM   93  H9  UNL     1     -10.388   5.635   1.460  1.00  0.00           H  
HETATM   94  H10 UNL     1      -9.161   3.479   1.306  1.00  0.00           H  
HETATM   95  H11 UNL     1      -6.469   1.213   2.074  1.00  0.00           H  
HETATM   96  H12 UNL     1      -6.239   3.376   1.818  1.00  0.00           H  
HETATM   97  H13 UNL     1      -5.306   0.802  -0.717  1.00  0.00           H  
HETATM   98  H14 UNL     1      -4.107   1.744   3.940  1.00  0.00           H  
HETATM   99  H15 UNL     1      -1.934   1.138   3.439  1.00  0.00           H  
HETATM  100  H16 UNL     1       0.286   0.526   2.908  1.00  0.00           H  
HETATM  101  H17 UNL     1      -2.785  -0.425  -3.261  1.00  0.00           H  
HETATM  102  H18 UNL     1      -2.713  -2.860  -0.483  1.00  0.00           H  
HETATM  103  H19 UNL     1      -2.977  -5.284  -0.911  1.00  0.00           H  
HETATM  104  H20 UNL     1      -3.185  -7.119  -2.594  1.00  0.00           H  
HETATM  105  H21 UNL     1      -2.877  -4.026  -6.231  1.00  0.00           H  
HETATM  106  H22 UNL     1      -2.688  -2.201  -4.721  1.00  0.00           H  
HETATM  107  H23 UNL     1      -0.726   0.140  -2.659  1.00  0.00           H  
HETATM  108  H24 UNL     1      -0.211  -1.629  -3.559  1.00  0.00           H  
HETATM  109  H25 UNL     1      -0.415  -1.666  -0.271  1.00  0.00           H  
HETATM  110  H26 UNL     1      -0.577   2.987  -1.859  1.00  0.00           H  
HETATM  111  H27 UNL     1       1.757   3.199  -1.524  1.00  0.00           H  
HETATM  112  H28 UNL     1       4.257   3.299  -1.112  1.00  0.00           H  
HETATM  113  H29 UNL     1       3.480  -3.005   0.013  1.00  0.00           H  
HETATM  114  H30 UNL     1       4.387  -2.877   3.040  1.00  0.00           H  
HETATM  115  H31 UNL     1       3.687  -4.336   4.898  1.00  0.00           H  
HETATM  116  H32 UNL     1       0.675  -6.220   5.294  1.00  0.00           H  
HETATM  117  H33 UNL     1      -0.761  -5.223   2.020  1.00  0.00           H  
HETATM  118  H34 UNL     1       0.751  -3.763   1.035  1.00  0.00           H  
HETATM  119  H35 UNL     1       5.035  -1.866   1.318  1.00  0.00           H  
HETATM  120  H36 UNL     1       4.336  -0.063   2.672  1.00  0.00           H  
HETATM  121  H37 UNL     1       4.739   0.593   0.862  1.00  0.00           H  
HETATM  122  H38 UNL     1       3.428  -2.021  -3.123  1.00  0.00           H  
HETATM  123  H39 UNL     1       5.709  -1.888  -3.886  1.00  0.00           H  
HETATM  124  H40 UNL     1       8.044  -1.687  -4.539  1.00  0.00           H  
HETATM  125  H41 UNL     1       8.485   1.010   1.746  1.00  0.00           H  
HETATM  126  H42 UNL     1       6.867   2.842  -1.111  1.00  0.00           H  
HETATM  127  H43 UNL     1       6.187   5.215  -0.962  1.00  0.00           H  
HETATM  128  H44 UNL     1       6.630   7.326   1.837  1.00  0.00           H  
HETATM  129  H45 UNL     1       7.490   6.449   3.372  1.00  0.00           H  
HETATM  130  H46 UNL     1       8.367   3.046   2.877  1.00  0.00           H  
HETATM  131  H47 UNL     1      10.082   1.162   0.157  1.00  0.00           H  
HETATM  132  H48 UNL     1       9.501   2.292  -1.973  1.00  0.00           H  
HETATM  133  H49 UNL     1       9.564  -0.707  -0.938  1.00  0.00           H  
HETATM  134  H50 UNL     1       9.395   0.501  -2.277  1.00  0.00           H  
CONECT    1    2   85
CONECT    2    3    3    8
CONECT    3    4   86
CONECT    4    5    6    6
CONECT    5   87
CONECT    6    7   21
CONECT    7    8    8    9
CONECT    8   88
CONECT    9   10
CONECT   10   11   19   89
CONECT   11   12   12   18
CONECT   12   13   90
CONECT   13   14   14   91
CONECT   14   15   16
CONECT   15   92
CONECT   16   17   18   18
CONECT   17   93
CONECT   18   94
CONECT   19   20   21   95
CONECT   20   96
CONECT   21   22   97
CONECT   22   23   23   29
CONECT   23   24   25
CONECT   24   98
CONECT   25   26   26   99
CONECT   26   27   28
CONECT   27  100
CONECT   28   29   29   42
CONECT   29   30
CONECT   30   31
CONECT   31   32   40  101
CONECT   32   33   33   39
CONECT   33   34  102
CONECT   34   35   35  103
CONECT   35   36   37
CONECT   36  104
CONECT   37   38   39   39
CONECT   38  105
CONECT   39  106
CONECT   40   41   42  107
CONECT   41  108
CONECT   42   43  109
CONECT   43   44   44   50
CONECT   44   45   46
CONECT   45  110
CONECT   46   47   47  111
CONECT   47   48   49
CONECT   48  112
CONECT   49   50   50   63
CONECT   50   51
CONECT   51   52
CONECT   52   53   61  113
CONECT   53   54   54   60
CONECT   54   55  114
CONECT   55   56   56  115
CONECT   56   57   58
CONECT   57  116
CONECT   58   59   60   60
CONECT   59  117
CONECT   60  118
CONECT   61   62   63  119
CONECT   62  120
CONECT   63   64  121
CONECT   64   65   65   71
CONECT   65   66   67
CONECT   66  122
CONECT   67   68   68  123
CONECT   68   69   70
CONECT   69  124
CONECT   70   71   71   84
CONECT   71   72
CONECT   72   73
CONECT   73   74   82  125
CONECT   74   75   75   81
CONECT   75   76  126
CONECT   76   77   77  127
CONECT   77   78   79
CONECT   78  128
CONECT   79   80   81   81
CONECT   80  129
CONECT   81  130
CONECT   82   83   84  131
CONECT   83  132
CONECT   84  133  134
END
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SMILES for HMDB0037661 (Cinnamtannin A2)

O[C@@H]1CC2=C(O)C=C(O)C([C@@H]3[C@@H](O)[C@H](OC4=C([C@@H]5[C@@H](O)[C@H](OC6=C([C@@H]7[C@@H](O)[C@H](OC8=CC(O)=CC(O)=C78)C7=CC=C(O)C(O)=C7)C(O)=CC(O)=C56)C5=CC=C(O)C(O)=C5)C(O)=CC(O)=C34)C3=CC=C(O)C(O)=C3)=C2O[C@@H]1C1=CC=C(O)C(O)=C1
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INCHI for HMDB0037661 (Cinnamtannin A2)

InChI=1S/C60H50O24/c61-23-13-34(71)42-41(14-23)81-55(20-2-6-26(63)31(68)10-20)51(78)48(42)44-36(73)17-38(75)46-50(53(80)57(83-59(44)46)22-4-8-28(65)33(70)12-22)47-39(76)18-37(74)45-49(52(79)56(84-60(45)47)21-3-7-27(64)32(69)11-21)43-35(72)16-29(66)24-15-40(77)54(82-58(24)43)19-1-5-25(62)30(67)9-19/h1-14,16-18,40,48-57,61-80H,15H2/t40-,48-,49+,50-,51-,52-,53-,54-,55-,56-,57-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Cinnamtannin IHMDB
Epicatechin tetramerHMDB
[Epicatechin(4b->8)]3-epicatechinHMDB
Chemical FormulaC60H50O24
Average Molecular Weight1155.036
Monoisotopic Molecular Weight1154.26920249
IUPAC Name(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
Traditional Name(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
CAS Registry Number86631-38-1
SMILES
O[C@@H]1CC2=C(O)C=C(O)C([C@@H]3[C@@H](O)[C@H](OC4=C([C@@H]5[C@@H](O)[C@H](OC6=C([C@@H]7[C@@H](O)[C@H](OC8=CC(O)=CC(O)=C78)C7=CC=C(O)C(O)=C7)C(O)=CC(O)=C56)C5=CC=C(O)C(O)=C5)C(O)=CC(O)=C34)C3=CC=C(O)C(O)=C3)=C2O[C@@H]1C1=CC=C(O)C(O)=C1
InChI Identifier
InChI=1S/C60H50O24/c61-23-13-34(71)42-41(14-23)81-55(20-2-6-26(63)31(68)10-20)51(78)48(42)44-36(73)17-38(75)46-50(53(80)57(83-59(44)46)22-4-8-28(65)33(70)12-22)47-39(76)18-37(74)45-49(52(79)56(84-60(45)47)21-3-7-27(64)32(69)11-21)43-35(72)16-29(66)24-15-40(77)54(82-58(24)43)19-1-5-25(62)30(67)9-19/h1-14,16-18,40,48-57,61-80H,15H2/t40-,48-,49+,50-,51-,52-,53-,54-,55-,56-,57-/m1/s1
InChI KeyQFLMUASKTWGRQE-JNIIMKSASA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassBiflavonoids and polyflavonoids
Direct ParentBiflavonoids and polyflavonoids
Alternative Parents
Substituents
  • C-type proanthocyanidin
  • B-type proanthocyanidin
  • Bi- and polyflavonoid skeleton
  • Proanthocyanidin
  • Catechin
  • Flavan-3-ol
  • Hydroxyflavonoid
  • 3'-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 3-hydroxyflavonoid
  • Flavan
  • Chromane
  • 1-benzopyran
  • Benzopyran
  • Catechol
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • Benzenoid
  • Monocyclic benzene moiety
  • Secondary alcohol
  • Polyol
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxygen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.58 g/LALOGPS
logP4.05ALOGPS
logP5.76ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)8.61ChemAxon
pKa (Strongest Basic)-5.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count24ChemAxon
Hydrogen Donor Count20ChemAxon
Polar Surface Area441.52 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity291.52 m³·mol⁻¹ChemAxon
Polarizability115.38 ųChemAxon
Number of Rings12ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+316.732859911
AllCCS[M+H-H2O]+317.332859911
AllCCS[M+NH4]+316.032859911
AllCCS[M+Na]+315.932859911
AllCCS[M-H]-299.332859911
AllCCS[M+Na-2H]-305.332859911
AllCCS[M+HCOO]-311.732859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamtannin A2 10V, Positive-QTOFsplash10-0f79-6900000006-fd839ac63a319cc8efa02016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamtannin A2 20V, Positive-QTOFsplash10-001r-6400000089-09286542987f4ff0231c2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamtannin A2 40V, Positive-QTOFsplash10-00li-4200000079-5ee48e0f30fd3e52a2452016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamtannin A2 10V, Negative-QTOFsplash10-0udi-2900000000-a8d9260315c5ff39bf5f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamtannin A2 20V, Negative-QTOFsplash10-0f79-6940210200-df945f1846b3c09225f62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamtannin A2 40V, Negative-QTOFsplash10-002r-2890310103-c627b3115f6da73073d32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamtannin A2 10V, Positive-QTOFsplash10-0aor-1900010050-369a63f9928c0034d7e92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamtannin A2 20V, Positive-QTOFsplash10-0a4j-6930000020-c3dabb52c818fda950c12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamtannin A2 40V, Positive-QTOFsplash10-0zfr-7900010012-238a9c2c4656299f4ccc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamtannin A2 10V, Negative-QTOFsplash10-0udi-0900000000-95dce1ee1f356c6d1e592021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamtannin A2 20V, Negative-QTOFsplash10-0udi-9800000000-76a53fc789443484db442021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamtannin A2 40V, Negative-QTOFsplash10-01ba-9400010010-d6723e6a71fe1b6635372021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 ID196
FooDB IDFDB016784
KNApSAcK IDC00009107
Chemspider ID10272879
KEGG Compound IDC17625
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16130899
PDB IDNot Available
ChEBI ID81227
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1863021
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .