Hmdb loader

Showing metabocard for Camelliatannin C (HMDB0041378)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:03:33 UTC
Update Date2022-03-07 02:56:59 UTC
HMDB IDHMDB0041378
Secondary Accession Numbers
  • HMDB41378
Metabolite Identification
Common NameCamelliatannin C
DescriptionCamelliatannin C belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin. Camelliatannin C has been detected, but not quantified in, several different foods, such as green tea, black tea, fats and oils, herbal tea, and teas (Camellia sinensis). This could make camelliatannin C a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Camelliatannin C.
Structure
Data?1563863657
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041378 (Camelliatannin C)


  Mrv0541 05061312382D          

 77 85  0  0  0  0            999 V2000
    0.1804   -4.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5773   -3.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021   -3.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8300   -4.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6548   -4.2418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3402    2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5152    2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1859    1.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6391    1.7684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9598    3.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3723    4.2863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1973   -0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6098   -0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1973   -1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6098   -2.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4348   -2.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8473   -2.8584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0848   -2.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9098   -2.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3223   -1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1473   -1.4295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2114   -5.7241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6083   -5.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331   -4.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8610   -5.6883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -2.3057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7140   -2.5836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1 23  1  0  0  0  0
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 74 75  1  0  0  0  0
 75 76  2  0  0  0  0
 76 77  1  0  0  0  0
M  END
Download

3D MOL for HMDB0041378 (Camelliatannin C)

HMDB0041378
     RDKit          3D
Camelliatannin C
115123  0  0  0  0  0  0  0  0999 V2000
   -4.9043   -3.3621   -3.5182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5222   -3.3896   -2.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2025   -3.4397   -2.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0968   -2.5164   -2.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6145   -1.3783   -1.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0392   -1.3843   -1.8705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4387    0.0437   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1987    0.7640   -1.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2487    2.1268   -1.9972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0538    3.1657   -2.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8126    3.2741   -3.1311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2827    4.2666   -1.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6266    4.5768   -0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0373    5.6688   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3806    5.9620    0.0560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570    6.4889    0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5588    7.5745    1.1978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7331    6.2056    0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8315    7.0545    0.8860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3251    5.0729   -0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1334    4.9261   -0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9060    3.8887    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3049    3.9778   -0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8962    5.0527   -0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2968    5.1166   -0.7023 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1453    6.0635   -1.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8273    7.1501   -1.7359 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741    6.0335   -1.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1249    7.1073   -1.6428 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4227    2.7438    0.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9112    2.6215    2.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679    1.7730    0.4010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1534    0.7195   -0.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3632   -0.9741    1.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1664   -1.5259    1.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1902   -1.7631    2.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4219   -1.9889    1.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3597   -1.7433    0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0775   -1.0735   -0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7576   -0.5975   -0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5520    0.0378   -1.9096 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1102   -0.8302   -1.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4999   -0.8792   -0.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4122   -0.8300   -2.0089 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5982   -2.2125   -0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9475   -2.5159    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7507   -3.4088   -0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0131   -3.7615   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4784   -3.1862    1.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7238   -3.4853    1.6367 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6841   -2.2889    1.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2086   -1.7366    3.0240 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4222   -1.9302    1.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6487   -2.2223    0.8178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5108    0.4479   -0.7161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9870   -0.1271    0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6141    0.8488    1.0988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0501   -1.3501    1.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2290   -1.2543    2.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0517   -2.2023    3.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2110   -1.9925    4.4075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7065   -3.3794    3.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5321   -4.3641    4.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5097   -3.5406    2.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1691   -4.8057    1.9735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7203   -2.5700    1.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7065   -3.0893    0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6558   -3.3630   -1.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8374   -3.8204   -1.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0467   -4.0254   -1.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1534   -4.4808   -1.9533 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0041378 (Camelliatannin C)


  Mrv0541 05061312382D          

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M  END
> <DATABASE_ID>
HMDB0041378

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C=C2C(=O)OC1C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C=C2C(=O)OCC1O)C1=C(O)C=C2OC(C(O)CC2=C1O)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C49H38O28/c50-17-2-1-11(3-18(17)51)42-24(57)4-12-26(74-42)9-19(52)31(32(12)59)41(68)44-45(77-49(72)16-8-23(56)36(63)40(67)30(16)29-15(48(71)76-44)7-22(55)35(62)39(29)66)43-25(58)10-73-46(69)13-5-20(53)33(60)37(64)27(13)28-14(47(70)75-43)6-21(54)34(61)38(28)65/h1-3,5-9,24-25,41-45,50-68H,4,10H2

> <INCHI_KEY>
CAHWVGJOCMGFBC-UHFFFAOYSA-N

> <FORMULA>
C49H38O28

> <MOLECULAR_WEIGHT>
1074.8092

> <EXACT_MASS>
1074.154960632

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
97.13131160360618

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-(11-{[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-6-yl](hydroxy)methyl}-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.0²,⁷]octadeca-1(18),2,4,6,14,16-hexaen-10-yl)-3,4,5,11,17,18,19-heptahydroxy-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(19),2,4,6,15,17-hexaene-8,14-dione

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
2.7624571646666665

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.689584229983176

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.251149934765562

> <JCHEM_PKA_STRONGEST_BASIC>
-6.1733818541725585

> <JCHEM_POLAR_SURFACE_AREA>
498.8000000000001

> <JCHEM_REFRACTIVITY>
251.84330000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-(11-{[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-6-yl](hydroxy)methyl}-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.0²,⁷]octadeca-1(18),2,4,6,14,16-hexaen-10-yl)-3,4,5,11,17,18,19-heptahydroxy-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(19),2,4,6,15,17-hexaene-8,14-dione

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0041378 (Camelliatannin C)

HMDB0041378
     RDKit          3D
Camelliatannin C
115123  0  0  0  0  0  0  0  0999 V2000
   -4.9043   -3.3621   -3.5182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5222   -3.3896   -2.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2025   -3.4397   -2.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0968   -2.5164   -2.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6145   -1.3783   -1.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0392   -1.3843   -1.8705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4387    0.0437   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1987    0.7640   -1.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2487    2.1268   -1.9972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0538    3.1657   -2.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8126    3.2741   -3.1311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2827    4.2666   -1.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6266    4.5768   -0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0373    5.6688   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3806    5.9620    0.0560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570    6.4889    0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5588    7.5745    1.1978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7331    6.2056    0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8315    7.0545    0.8860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3251    5.0729   -0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1334    4.9261   -0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9060    3.8887    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3049    3.9778   -0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8962    5.0527   -0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2968    5.1166   -0.7023 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1453    6.0635   -1.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8273    7.1501   -1.7359 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741    6.0335   -1.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1249    7.1073   -1.6428 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4227    2.7438    0.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9112    2.6215    2.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679    1.7730    0.4010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1534    0.7195   -0.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3463   -0.4755    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632   -0.9741    1.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7632   -0.8170    0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1664   -1.5259    1.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1902   -1.7631    2.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4219   -1.9889    1.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3597   -1.7433    0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0775   -1.0735   -0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7576   -0.5975   -0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5520    0.0378   -1.9096 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1102   -0.8302   -1.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4999   -0.8792   -0.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4122   -0.8300   -2.0089 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5982   -2.2125   -0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9475   -2.5159    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7507   -3.4088   -0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0131   -3.7615   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4784   -3.1862    1.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7238   -3.4853    1.6367 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6841   -2.2889    1.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2086   -1.7366    3.0240 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4222   -1.9302    1.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6487   -2.2223    0.8178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5108    0.4479   -0.7161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9870   -0.1271    0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6141    0.8488    1.0988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0501   -1.3501    1.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2290   -1.2543    2.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0517   -2.2023    3.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2110   -1.9925    4.4075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7065   -3.3794    3.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5321   -4.3641    4.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5097   -3.5406    2.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1691   -4.8057    1.9735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7203   -2.5700    1.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7065   -3.0893    0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6558   -3.3630   -1.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8374   -3.8204   -1.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0467   -4.0254   -1.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1534   -4.4808   -1.9533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0637   -3.7474    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2770   -3.9399    0.7930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9509   -3.2996    0.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1352   -3.0744    2.0872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5698   -2.4394   -3.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3331   -3.0706   -1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4849   -1.6170   -0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0360   -0.9259   -2.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9263    0.3558   -2.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6509    0.3153   -2.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4563    4.0028   -1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6493    6.7644    0.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9553    8.2160    1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534    7.8382    1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9661    3.2012    0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7615    5.8985   -1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2798    7.8939   -2.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8548    7.2271   -1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7647    1.1919   -1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0952   -1.3614   -0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4931   -0.2646    1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199   -2.2606    3.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6492   -2.5293    2.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0188    0.4711   -2.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0987   -1.6583   -2.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9252    0.1018   -2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6564   -0.0447   -0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6853    0.1008   -2.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3082   -2.9936   -0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3331   -3.8421   -1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6068   -4.4681   -0.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0644   -3.0701    2.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6545   -1.0811    3.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8131   -1.2363    1.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0777   -4.2678    0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9837   -3.2181    2.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0041378 (Camelliatannin C)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.337  -8.018   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.078  -6.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.617  -6.635   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.416  -7.951   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.956  -7.918   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.502   4.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.962   4.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.347   3.301   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.193   3.301   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.658   6.667   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.428   8.001   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.968  -0.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.738  -1.335   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.968  -2.668   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.738  -4.002   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.278  -4.002   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -9.048  -5.336   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -11.358  -4.002   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.898  -4.002   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -13.668  -2.668   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -15.208  -2.668   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.395 -10.685   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.135  -9.335   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.675  -9.301   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.474 -10.618   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.058  -4.304   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.142  -5.267   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.333  -4.823   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.366  -3.283   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.088  -2.776   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.491  -1.579   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -8.278  -1.335   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -9.048  -2.668   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -10.588  -2.668   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -11.358  -1.335   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -12.898  -1.335   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -13.668  -0.001   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -3.658   1.333   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -4.428  -0.001   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.658  -1.335   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.428  -2.668   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.658  -4.002   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -1.348  -2.668   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -2.118  -1.335   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.348  -0.001   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.118   1.333   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       0.962   1.333   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       0.192  -0.001   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.962  -1.335   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       0.192   2.666   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -1.348   2.666   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -2.118   4.000   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -3.658   4.000   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -4.428   5.334   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -5.968   5.334   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       4.812   5.334   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       3.272   5.334   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       2.502   6.667   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       3.272   8.001   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       0.192   8.001   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       0.962   6.667   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       0.192   5.334   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -1.348   5.334   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -2.118   6.667   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -1.348   8.001   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       4.837  -2.809   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       3.520  -3.608   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       3.554  -5.148   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       4.904  -5.889   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0       5.762  -7.153   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       2.281  -1.301   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0       3.494  -2.153   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0       4.854  -1.431   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       7.571  -5.831   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0       6.220  -5.090   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       6.187  -3.550   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0       7.504  -2.751   0.000  0.00  0.00           O+0
CONECT    1    2   23                                                       
CONECT    2    1    3   27                                                  
CONECT    3    2    4   68                                                  
CONECT    4    3    5   24                                                  
CONECT    5    4                                                            
CONECT    6    7   57                                                       
CONECT    7    6    8   62                                                  
CONECT    8    7    9   47                                                  
CONECT    9    8                                                            
CONECT   10   11   54   64                                                  
CONECT   11   10                                                            
CONECT   12   13   39                                                       
CONECT   13   12   14   32                                                  
CONECT   14   13   15   41                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   33                                                  
CONECT   17   16                                                            
CONECT   18   19   34                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   36                                                  
CONECT   21   20                                                            
CONECT   22   23                                                            
CONECT   23    1   22   24                                                  
CONECT   24    4   23   25                                                  
CONECT   25   24                                                            
CONECT   26   27                                                            
CONECT   27    2   26   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   49                                                  
CONECT   31   30                                                            
CONECT   32   13   33                                                       
CONECT   33   16   32   34                                                  
CONECT   34   18   33   35                                                  
CONECT   35   34   36                                                       
CONECT   36   20   35   37                                                  
CONECT   37   36                                                            
CONECT   38   39                                                            
CONECT   39   12   38   40                                                  
CONECT   40   39   41   44                                                  
CONECT   41   14   40   42                                                  
CONECT   42   41                                                            
CONECT   43   44                                                            
CONECT   44   40   43   45                                                  
CONECT   45   44   46   48                                                  
CONECT   46   45   51                                                       
CONECT   47    8   48                                                       
CONECT   48   45   47   49                                                  
CONECT   49   30   48   71                                                  
CONECT   50   51                                                            
CONECT   51   46   50   52                                                  
CONECT   52   51   53   63                                                  
CONECT   53   52   54                                                       
CONECT   54   10   53   55                                                  
CONECT   55   54                                                            
CONECT   56   57                                                            
CONECT   57    6   56   58                                                  
CONECT   58   57   59   61                                                  
CONECT   59   58                                                            
CONECT   60   61                                                            
CONECT   61   58   60   62                                                  
CONECT   62    7   61   63                                                  
CONECT   63   52   62   64                                                  
CONECT   64   10   63   65                                                  
CONECT   65   64                                                            
CONECT   66   67   76                                                       
CONECT   67   66   68   72                                                  
CONECT   68    3   67   69                                                  
CONECT   69   68   70   75                                                  
CONECT   70   69                                                            
CONECT   71   49   72                                                       
CONECT   72   67   71   73                                                  
CONECT   73   72                                                            
CONECT   74   75                                                            
CONECT   75   69   74   76                                                  
CONECT   76   66   75   77                                                  
CONECT   77   76                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  170    0
END
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3D PDB for HMDB0041378 (Camelliatannin C)

COMPND    HMDB0041378
HETATM    1  O1  UNL     1      -4.904  -3.362  -3.518  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.522  -3.390  -2.238  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.203  -3.440  -2.126  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.097  -2.516  -2.172  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.615  -1.378  -1.506  1.00  0.00           C  
HETATM    6  O3  UNL     1      -4.039  -1.384  -1.870  1.00  0.00           O  
HETATM    7  C4  UNL     1      -2.439   0.044  -1.571  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.199   0.764  -1.605  1.00  0.00           C  
HETATM    9  O4  UNL     1      -1.249   2.127  -1.997  1.00  0.00           O  
HETATM   10  C6  UNL     1      -2.054   3.166  -2.029  1.00  0.00           C  
HETATM   11  O5  UNL     1      -2.813   3.274  -3.131  1.00  0.00           O  
HETATM   12  C7  UNL     1      -2.283   4.267  -1.064  1.00  0.00           C  
HETATM   13  C8  UNL     1      -3.627   4.577  -0.873  1.00  0.00           C  
HETATM   14  C9  UNL     1      -4.037   5.669  -0.125  1.00  0.00           C  
HETATM   15  O6  UNL     1      -5.381   5.962   0.056  1.00  0.00           O  
HETATM   16  C10 UNL     1      -3.057   6.489   0.459  1.00  0.00           C  
HETATM   17  O7  UNL     1      -3.559   7.575   1.198  1.00  0.00           O  
HETATM   18  C11 UNL     1      -1.733   6.206   0.290  1.00  0.00           C  
HETATM   19  O8  UNL     1      -0.832   7.055   0.886  1.00  0.00           O  
HETATM   20  C12 UNL     1      -1.325   5.073  -0.482  1.00  0.00           C  
HETATM   21  C13 UNL     1       0.133   4.926  -0.493  1.00  0.00           C  
HETATM   22  C14 UNL     1       0.906   3.889   0.035  1.00  0.00           C  
HETATM   23  C15 UNL     1       2.305   3.978  -0.049  1.00  0.00           C  
HETATM   24  C16 UNL     1       2.896   5.053  -0.632  1.00  0.00           C  
HETATM   25  O9  UNL     1       4.297   5.117  -0.702  1.00  0.00           O  
HETATM   26  C17 UNL     1       2.145   6.063  -1.145  1.00  0.00           C  
HETATM   27  O10 UNL     1       2.827   7.150  -1.736  1.00  0.00           O  
HETATM   28  C18 UNL     1       0.774   6.034  -1.092  1.00  0.00           C  
HETATM   29  O11 UNL     1       0.125   7.107  -1.643  1.00  0.00           O  
HETATM   30  C19 UNL     1       0.423   2.744   0.788  1.00  0.00           C  
HETATM   31  O12 UNL     1       0.911   2.622   2.024  1.00  0.00           O  
HETATM   32  O13 UNL     1      -0.468   1.773   0.401  1.00  0.00           O  
HETATM   33  C20 UNL     1      -0.153   0.720  -0.581  1.00  0.00           C  
HETATM   34  C21 UNL     1       0.346  -0.476   0.045  1.00  0.00           C  
HETATM   35  O14 UNL     1      -0.363  -0.974   1.146  1.00  0.00           O  
HETATM   36  C22 UNL     1       1.763  -0.817   0.191  1.00  0.00           C  
HETATM   37  C23 UNL     1       2.166  -1.526   1.331  1.00  0.00           C  
HETATM   38  O15 UNL     1       1.190  -1.763   2.301  1.00  0.00           O  
HETATM   39  C24 UNL     1       3.422  -1.989   1.549  1.00  0.00           C  
HETATM   40  C25 UNL     1       4.360  -1.743   0.583  1.00  0.00           C  
HETATM   41  C26 UNL     1       4.077  -1.073  -0.550  1.00  0.00           C  
HETATM   42  C27 UNL     1       2.758  -0.597  -0.764  1.00  0.00           C  
HETATM   43  O16 UNL     1       2.552   0.038  -1.910  1.00  0.00           O  
HETATM   44  C28 UNL     1       5.110  -0.830  -1.573  1.00  0.00           C  
HETATM   45  C29 UNL     1       6.500  -0.879  -0.962  1.00  0.00           C  
HETATM   46  O17 UNL     1       7.412  -0.830  -2.009  1.00  0.00           O  
HETATM   47  C30 UNL     1       6.598  -2.213  -0.260  1.00  0.00           C  
HETATM   48  C31 UNL     1       7.947  -2.516   0.269  1.00  0.00           C  
HETATM   49  C32 UNL     1       8.751  -3.409  -0.419  1.00  0.00           C  
HETATM   50  C33 UNL     1      10.013  -3.762  -0.002  1.00  0.00           C  
HETATM   51  C34 UNL     1      10.478  -3.186   1.156  1.00  0.00           C  
HETATM   52  O18 UNL     1      11.724  -3.485   1.637  1.00  0.00           O  
HETATM   53  C35 UNL     1       9.684  -2.289   1.855  1.00  0.00           C  
HETATM   54  O19 UNL     1      10.209  -1.737   3.024  1.00  0.00           O  
HETATM   55  C36 UNL     1       8.422  -1.930   1.446  1.00  0.00           C  
HETATM   56  O20 UNL     1       5.649  -2.222   0.818  1.00  0.00           O  
HETATM   57  O21 UNL     1      -3.511   0.448  -0.716  1.00  0.00           O  
HETATM   58  C37 UNL     1      -3.987  -0.127   0.441  1.00  0.00           C  
HETATM   59  O22 UNL     1      -4.614   0.849   1.099  1.00  0.00           O  
HETATM   60  C38 UNL     1      -4.050  -1.350   1.180  1.00  0.00           C  
HETATM   61  C39 UNL     1      -3.229  -1.254   2.356  1.00  0.00           C  
HETATM   62  C40 UNL     1      -3.052  -2.202   3.294  1.00  0.00           C  
HETATM   63  O23 UNL     1      -2.211  -1.992   4.408  1.00  0.00           O  
HETATM   64  C41 UNL     1      -3.707  -3.379   3.142  1.00  0.00           C  
HETATM   65  O24 UNL     1      -3.532  -4.364   4.097  1.00  0.00           O  
HETATM   66  C42 UNL     1      -4.510  -3.541   2.050  1.00  0.00           C  
HETATM   67  O25 UNL     1      -5.169  -4.806   1.973  1.00  0.00           O  
HETATM   68  C43 UNL     1      -4.720  -2.570   1.039  1.00  0.00           C  
HETATM   69  C44 UNL     1      -5.707  -3.089   0.065  1.00  0.00           C  
HETATM   70  C45 UNL     1      -5.656  -3.363  -1.270  1.00  0.00           C  
HETATM   71  C46 UNL     1      -6.837  -3.820  -1.876  1.00  0.00           C  
HETATM   72  C47 UNL     1      -8.047  -4.025  -1.254  1.00  0.00           C  
HETATM   73  O26 UNL     1      -9.153  -4.481  -1.953  1.00  0.00           O  
HETATM   74  C48 UNL     1      -8.064  -3.747   0.089  1.00  0.00           C  
HETATM   75  O27 UNL     1      -9.277  -3.940   0.793  1.00  0.00           O  
HETATM   76  C49 UNL     1      -6.951  -3.300   0.733  1.00  0.00           C  
HETATM   77  O28 UNL     1      -7.135  -3.074   2.087  1.00  0.00           O  
HETATM   78  H1  UNL     1      -1.570  -2.439  -3.122  1.00  0.00           H  
HETATM   79  H2  UNL     1      -1.333  -3.071  -1.521  1.00  0.00           H  
HETATM   80  H3  UNL     1      -2.485  -1.617  -0.432  1.00  0.00           H  
HETATM   81  H4  UNL     1      -4.036  -0.926  -2.746  1.00  0.00           H  
HETATM   82  H5  UNL     1      -2.926   0.356  -2.618  1.00  0.00           H  
HETATM   83  H6  UNL     1      -0.651   0.315  -2.554  1.00  0.00           H  
HETATM   84  H7  UNL     1      -4.456   4.003  -1.293  1.00  0.00           H  
HETATM   85  H8  UNL     1      -5.649   6.764   0.607  1.00  0.00           H  
HETATM   86  H9  UNL     1      -2.955   8.216   1.654  1.00  0.00           H  
HETATM   87  H10 UNL     1      -1.053   7.838   1.409  1.00  0.00           H  
HETATM   88  H11 UNL     1       2.966   3.201   0.368  1.00  0.00           H  
HETATM   89  H12 UNL     1       4.761   5.898  -1.127  1.00  0.00           H  
HETATM   90  H13 UNL     1       2.280   7.894  -2.113  1.00  0.00           H  
HETATM   91  H14 UNL     1      -0.855   7.227  -1.729  1.00  0.00           H  
HETATM   92  H15 UNL     1       0.765   1.192  -1.127  1.00  0.00           H  
HETATM   93  H16 UNL     1       0.095  -1.361  -0.795  1.00  0.00           H  
HETATM   94  H17 UNL     1      -0.493  -0.265   1.829  1.00  0.00           H  
HETATM   95  H18 UNL     1       1.420  -2.261   3.124  1.00  0.00           H  
HETATM   96  H19 UNL     1       3.649  -2.529   2.466  1.00  0.00           H  
HETATM   97  H20 UNL     1       2.019   0.471  -2.493  1.00  0.00           H  
HETATM   98  H21 UNL     1       5.099  -1.658  -2.324  1.00  0.00           H  
HETATM   99  H22 UNL     1       4.925   0.102  -2.141  1.00  0.00           H  
HETATM  100  H23 UNL     1       6.656  -0.045  -0.242  1.00  0.00           H  
HETATM  101  H24 UNL     1       7.685   0.101  -2.225  1.00  0.00           H  
HETATM  102  H25 UNL     1       6.308  -2.994  -0.999  1.00  0.00           H  
HETATM  103  H26 UNL     1       8.333  -3.842  -1.343  1.00  0.00           H  
HETATM  104  H27 UNL     1      10.607  -4.468  -0.577  1.00  0.00           H  
HETATM  105  H28 UNL     1      12.064  -3.070   2.481  1.00  0.00           H  
HETATM  106  H29 UNL     1       9.654  -1.081   3.553  1.00  0.00           H  
HETATM  107  H30 UNL     1       7.813  -1.236   1.990  1.00  0.00           H  
HETATM  108  H31 UNL     1      -2.703  -0.302   2.586  1.00  0.00           H  
HETATM  109  H32 UNL     1      -1.743  -1.107   4.480  1.00  0.00           H  
HETATM  110  H33 UNL     1      -2.934  -4.215   4.898  1.00  0.00           H  
HETATM  111  H34 UNL     1      -5.020  -5.473   2.684  1.00  0.00           H  
HETATM  112  H35 UNL     1      -6.861  -4.061  -2.961  1.00  0.00           H  
HETATM  113  H36 UNL     1      -9.122  -4.682  -2.925  1.00  0.00           H  
HETATM  114  H37 UNL     1     -10.078  -4.268   0.307  1.00  0.00           H  
HETATM  115  H38 UNL     1      -7.984  -3.218   2.535  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   70
CONECT    3    4
CONECT    4    5   78   79
CONECT    5    6    7   80
CONECT    6   81
CONECT    7    8   57   82
CONECT    8    9   33   83
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   13   20
CONECT   13   14   84
CONECT   14   15   16   16
CONECT   15   85
CONECT   16   17   18
CONECT   17   86
CONECT   18   19   20   20
CONECT   19   87
CONECT   20   21
CONECT   21   22   22   28
CONECT   22   23   30
CONECT   23   24   24   88
CONECT   24   25   26
CONECT   25   89
CONECT   26   27   28   28
CONECT   27   90
CONECT   28   29
CONECT   29   91
CONECT   30   31   31   32
CONECT   32   33
CONECT   33   34   92
CONECT   34   35   36   93
CONECT   35   94
CONECT   36   37   37   42
CONECT   37   38   39
CONECT   38   95
CONECT   39   40   40   96
CONECT   40   41   56
CONECT   41   42   42   44
CONECT   42   43
CONECT   43   97
CONECT   44   45   98   99
CONECT   45   46   47  100
CONECT   46  101
CONECT   47   48   56  102
CONECT   48   49   49   55
CONECT   49   50  103
CONECT   50   51   51  104
CONECT   51   52   53
CONECT   52  105
CONECT   53   54   55   55
CONECT   54  106
CONECT   55  107
CONECT   57   58
CONECT   58   59   59   60
CONECT   60   61   61   68
CONECT   61   62  108
CONECT   62   63   64   64
CONECT   63  109
CONECT   64   65   66
CONECT   65  110
CONECT   66   67   68   68
CONECT   67  111
CONECT   68   69
CONECT   69   70   70   76
CONECT   70   71
CONECT   71   72   72  112
CONECT   72   73   74
CONECT   73  113
CONECT   74   75   76   76
CONECT   75  114
CONECT   76   77
CONECT   77  115
END
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SMILES for HMDB0041378 (Camelliatannin C)

OC(C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C=C2C(=O)OC1C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C=C2C(=O)OCC1O)C1=C(O)C=C2OC(C(O)CC2=C1O)C1=CC(O)=C(O)C=C1
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INCHI for HMDB0041378 (Camelliatannin C)

InChI=1S/C49H38O28/c50-17-2-1-11(3-18(17)51)42-24(57)4-12-26(74-42)9-19(52)31(32(12)59)41(68)44-45(77-49(72)16-8-23(56)36(63)40(67)30(16)29-15(48(71)76-44)7-22(55)35(62)39(29)66)43-25(58)10-73-46(69)13-5-20(53)33(60)37(64)27(13)28-14(47(70)75-43)6-21(54)34(61)38(28)65/h1-3,5-9,24-25,41-45,50-68H,4,10H2
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC49H38O28
Average Molecular Weight1074.8092
Monoisotopic Molecular Weight1074.154960632
IUPAC Name10-(11-{[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-6-yl](hydroxy)methyl}-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.0²,⁷]octadeca-1(18),2,4,6,14,16-hexaen-10-yl)-3,4,5,11,17,18,19-heptahydroxy-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(19),2,4,6,15,17-hexaene-8,14-dione
Traditional Name10-(11-{[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-6-yl](hydroxy)methyl}-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.0²,⁷]octadeca-1(18),2,4,6,14,16-hexaen-10-yl)-3,4,5,11,17,18,19-heptahydroxy-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(19),2,4,6,15,17-hexaene-8,14-dione
CAS Registry Number154524-52-4
SMILES
OC(C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C=C2C(=O)OC1C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C=C2C(=O)OCC1O)C1=C(O)C=C2OC(C(O)CC2=C1O)C1=CC(O)=C(O)C=C1
InChI Identifier
InChI=1S/C49H38O28/c50-17-2-1-11(3-18(17)51)42-24(57)4-12-26(74-42)9-19(52)31(32(12)59)41(68)44-45(77-49(72)16-8-23(56)36(63)40(67)30(16)29-15(48(71)76-44)7-22(55)35(62)39(29)66)43-25(58)10-73-46(69)13-5-20(53)33(60)37(64)27(13)28-14(47(70)75-43)6-21(54)34(61)38(28)65/h1-3,5-9,24-25,41-45,50-68H,4,10H2
InChI KeyCAHWVGJOCMGFBC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassTannins
Sub ClassComplex tannins
Direct ParentComplex tannins
Alternative Parents
Substituents
  • Complex tannin
  • Catechin
  • 3'-hydroxyflavonoid
  • 3-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Flavan-3-ol
  • Hydroxyflavonoid
  • Flavan
  • Tetracarboxylic acid or derivatives
  • Gallic acid or derivatives
  • Chromane
  • Benzopyran
  • 1-benzopyran
  • Catechol
  • Phenol
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Benzenoid
  • Monocyclic benzene moiety
  • Lactone
  • Secondary alcohol
  • Carboxylic acid ester
  • Polyol
  • Ether
  • Organoheterocyclic compound
  • Oxacycle
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Alcohol
  • Aromatic alcohol
  • Organooxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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 Solubility2.01 g/LALOGPS
logP2.9ALOGPS
logP2.76ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)7.25ChemAxon
pKa (Strongest Basic)-6.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count24ChemAxon
Hydrogen Donor Count19ChemAxon
Polar Surface Area498.8 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity251.84 m³·mol⁻¹ChemAxon
Polarizability97.13 ųChemAxon
Number of Rings9ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+294.86230932474
DeepCCS[M-H]-293.13830932474
DeepCCS[M-2H]-327.17130932474
DeepCCS[M+Na]+301.19130932474
AllCCS[M+H]+294.232859911
AllCCS[M+H-H2O]+294.932859911
AllCCS[M+NH4]+293.532859911
AllCCS[M+Na]+293.332859911
AllCCS[M-H]-303.732859911
AllCCS[M+Na-2H]-308.832859911
AllCCS[M+HCOO]-314.432859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.3.81 minutes32390414
Predicted by Siyang on May 30, 202216.4759 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.51 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid260.4 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1960.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid118.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid63.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid76.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid137.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid886.8 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid608.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1583.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid830.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid295.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2035.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid341.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid457.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate671.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA274.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water1110.2 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camelliatannin C 10V, Positive-QTOFsplash10-0a4i-9016000506-73fa0f0d8487b421f69b2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camelliatannin C 20V, Positive-QTOFsplash10-0a4s-6333000908-be286d11693f815ac4e22015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camelliatannin C 40V, Positive-QTOFsplash10-0a4i-0039000212-13ef42bc6b4880554b502015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camelliatannin C 10V, Negative-QTOFsplash10-00fu-9014002100-facc2230fcfb91d0d4322015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camelliatannin C 20V, Negative-QTOFsplash10-000i-8982000803-4560a6e054c0bee77f742015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camelliatannin C 40V, Negative-QTOFsplash10-0296-9446001132-f40444a694e7dec9ed3f2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camelliatannin C 10V, Positive-QTOFsplash10-056r-9001001300-cc9d97f62209a255e87d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camelliatannin C 20V, Positive-QTOFsplash10-054y-4009000301-6b54bf0d292fe846cddb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camelliatannin C 40V, Positive-QTOFsplash10-00kg-1009000000-615a0037c3604e104e062021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camelliatannin C 10V, Negative-QTOFsplash10-00di-9000000000-dcc18184408ddfc7c4bc2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camelliatannin C 20V, Negative-QTOFsplash10-00du-9146000000-036cd0e545c8ad62694c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camelliatannin C 40V, Negative-QTOFsplash10-03kc-3479000000-c90d09c157d8b5a8abe72021-09-23Wishart 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 IDNot Available
FooDB IDFDB021309
KNApSAcK IDC00009332
Chemspider ID35015167
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131753129
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1891891
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.. .