Hmdb loader

Showing metabocard for Theaflavin 3-O-gallate (HMDB0304741)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 12:04:31 UTC
Update Date2021-09-24 12:04:31 UTC
HMDB IDHMDB0304741
Secondary Accession NumbersNone
Metabolite Identification
Common NameTheaflavin 3-O-gallate
DescriptionTheaflavin 3-O-gallate belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. Based on a literature review a significant number of articles have been published on Theaflavin 3-O-gallate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304741 (Theaflavin 3-O-gallate)


  Mrv1652301212022293D          

 30 33  0  0  0  0            999 V2000
    8.0775    1.4281    0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4076   -0.1753   -1.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0455   -0.7431   -1.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8441    1.2568    2.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8384   -1.9452   -0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1069   -1.8032    0.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766    0.8676    1.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4600    0.6731    0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5386   -0.0444    0.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3181    0.6316   -2.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8421    0.4454   -1.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9347    1.4033   -0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1386    0.9506   -1.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6076   -1.2510    0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4607   -0.1288    1.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1365   -0.9752    1.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0895    0.4711    1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4034    0.5561   -0.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2282   -0.5360   -0.8427 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1298    0.2819    1.3030 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7998    0.4846    0.1476 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9340    0.5213   -0.6315 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2089   -0.0260    0.2943 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2094   -0.1849   -1.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1748    0.1587    0.2016 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7279   -0.3380   -0.9921 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.4360   -0.7698   -0.0357 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1809   -0.3759    0.4506 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4502   -0.4208   -0.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 19  1  0  0  0  0
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 25 29  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
Download

3D MOL for HMDB0304741 (Theaflavin 3-O-gallate)

HMDB0304741
     RDKit          3D
Theaflavin 3-O-gallate
 78 81  0  0  0  0  0  0  0  0999 V2000
   -7.0027    0.6575    0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0822    0.2357    1.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8053   -0.3968    0.8429 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1339    0.6251   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9236    1.1414    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2416    2.1644   -0.5176 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4060    3.5154    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9571    1.8504   -1.0936 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9990    0.6410   -2.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610    0.6107   -2.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340    1.4161   -1.5014 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5156    0.8102   -1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    0.6919   -2.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7893    0.0777   -1.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5169   -0.9705   -0.7028 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.1099   -2.5930    1.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7233    2.8897    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
M  END
Download

3D SDF for HMDB0304741 (Theaflavin 3-O-gallate)


  Mrv1652301212022293D          

 30 33  0  0  0  0            999 V2000
    8.0775    1.4281    0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4076   -0.1753   -1.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0455   -0.7431   -1.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8441    1.2568    2.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8384   -1.9452   -0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1069   -1.8032    0.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766    0.8676    1.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4600    0.6731    0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5386   -0.0444    0.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3181    0.6316   -2.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8421    0.4454   -1.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9347    1.4033   -0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1386    0.9506   -1.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6076   -1.2510    0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4607   -0.1288    1.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1365   -0.9752    1.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0895    0.4711    1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4034    0.5561   -0.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2282   -0.5360   -0.8427 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1298    0.2819    1.3030 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7998    0.4846    0.1476 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9340    0.5213   -0.6315 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2089   -0.0260    0.2943 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2094   -0.1849   -1.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1748    0.1587    0.2016 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7279   -0.3380   -0.9921 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9562   -0.7925    0.1304 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4360   -0.7698   -0.0357 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1809   -0.3759    0.4506 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4502   -0.4208   -0.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
 20  4  1  1  0  0  0
 28  5  1  6  0  0  0
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 25 29  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304741

> <DATABASE_NAME>
hmdb

> <SMILES>
CC[C@H](\C=C\[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,19-23,25-27,30H,7,10,12-18H2,1-6H3/b9-8+/t20-,21-,22+,23+,25+,26-,27-,28+,29-/m1/s1

> <INCHI_KEY>
JZVFJDZBLUFKCA-QXKPEWPUSA-N

> <FORMULA>
C29H48O

> <MOLECULAR_WEIGHT>
412.702

> <EXACT_MASS>
412.370516166

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
53.01940056508175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5S,7S,11S,14S,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-ol

> <ALOGPS_LOGP>
7.46

> <JCHEM_LOGP>
7.482555135333334

> <ALOGPS_LOGS>
-7.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.361777845540015

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3283583703607977

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
130.88269999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.40e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,7S,11S,14S,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0304741 (Theaflavin 3-O-gallate)

HMDB0304741
     RDKit          3D
Theaflavin 3-O-gallate
 78 81  0  0  0  0  0  0  0  0999 V2000
   -7.0027    0.6575    0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0822    0.2357    1.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8053   -0.3968    0.8429 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1339    0.6251   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9236    1.1414    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2416    2.1644   -0.5176 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4060    3.5154    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9571    1.8504   -1.0936 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9990    0.6410   -2.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610    0.6107   -2.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340    1.4161   -1.5014 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5156    0.8102   -1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    0.6919   -2.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7893    0.0777   -1.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5169   -0.9705   -0.7028 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7034   -1.7918   -0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2011   -2.9712    0.4880 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2602   -3.6265    1.0772 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1099   -2.5930    1.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0816   -1.1127    1.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9986   -0.2687    0.5222 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9708    0.9032    0.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6751    0.3646    0.2787 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4738   -0.4789    0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2722    0.4590    0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2743    1.6020   -0.3084 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7233    2.8897    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0710   -1.6768    0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7184   -2.6334    1.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7380   -2.2712   -0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9202    1.0580    0.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3067   -0.2187   -0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5734    1.4717   -0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8346    1.1333    1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6482   -0.5104    1.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1675   -0.6198    1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6165    0.9798   -0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5432    0.7312    1.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9620    2.2761   -1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5320    3.6304    0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1548    4.3584   -0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0217    3.5949    1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630    2.6829   -1.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1774   -0.2916   -1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6898    0.8737   -2.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8242   -0.4108   -2.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4683    1.0973   -3.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199    2.4148   -1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2366    1.0418   -3.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5300    0.8199   -1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1404   -0.4170   -2.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7484   -1.6624   -1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2238   -2.2327   -1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4704   -1.2983    0.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7485   -3.6832   -0.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9851   -4.4512    1.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1196   -2.9929    1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3593   -3.1028    2.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0323   -0.9227    2.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2756   -0.9247    2.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9990    0.6625    0.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6536    1.7812    0.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    1.2343    1.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5706    1.2825    0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3180   -1.2698   -0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4966   -1.0122    1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2501    0.8189    1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936   -0.2339    0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7327    3.2406   -0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270    2.8191    1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0589    3.7456    0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7446   -1.5452   -0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8077   -2.4557    1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5404   -3.6917    0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2915   -2.5108    2.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9239   -1.9271    0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4837   -1.8658   -1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7460   -3.3616   -0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
  3 28  1  0
 28 29  1  0
 28 30  1  0
 26  8  1  0
 26 11  1  0
 23 12  1  0
 21 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  1
  4 37  1  0
  5 38  1  0
  6 39  1  6
  7 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  6
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  6
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  6
 16 53  1  0
 16 54  1  0
 17 55  1  6
 18 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 22 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  1
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
M  END
Download

PDB for HMDB0304741 (Theaflavin 3-O-gallate)

HEADER    PROTEIN                                 21-JAN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JAN-20         0                                  
HETATM    1  C   UNK     0       8.078   1.428   0.767  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.408  -0.175  -1.673  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.045  -0.743  -1.799  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.844   1.257   2.381  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.838  -1.945  -0.937  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.107  -1.803   0.909  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.777   0.868   1.200  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.460   0.673   0.698  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.539  -0.044   0.813  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.318   0.632  -2.034  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.842   0.445  -1.963  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.935   1.403  -0.599  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.139   0.951  -1.567  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.608  -1.251   0.934  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.461  -0.129   1.382  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.136  -0.975   1.274  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.089   0.471   1.263  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.403   0.556  -0.800  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.228  -0.536  -0.843  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.130   0.282   1.303  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.800   0.485   0.148  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.934   0.521  -0.632  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.209  -0.026   0.294  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.209  -0.185  -1.007  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.175   0.159   0.202  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.728  -0.338  -0.992  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.956  -0.793   0.130  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.436  -0.770  -0.036  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.181  -0.376   0.451  0.00  0.00           C+0
HETATM   30  O   UNK     0      -8.450  -0.421  -0.240  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   19                                                            
CONECT    3   19                                                            
CONECT    4   20                                                            
CONECT    5   28                                                            
CONECT    6   29                                                            
CONECT    7    1   21                                                       
CONECT    8    9   20                                                       
CONECT    9    8   21                                                       
CONECT   10   11   22                                                       
CONECT   11   10   24                                                       
CONECT   12   13   25                                                       
CONECT   13   12   26                                                       
CONECT   14   16   23                                                       
CONECT   15   17   27                                                       
CONECT   16   14   28                                                       
CONECT   17   15   29                                                       
CONECT   18   22   23                                                       
CONECT   19    2    3   21                                                  
CONECT   20    4    8   25                                                  
CONECT   21    7    9   19                                                  
CONECT   22   10   18   28                                                  
CONECT   23   14   18   30                                                  
CONECT   24   11   26   27                                                  
CONECT   25   12   20   29                                                  
CONECT   26   13   24   29                                                  
CONECT   27   15   24   28                                                  
CONECT   28    5   16   22   27                                             
CONECT   29    6   17   25   26                                             
CONECT   30   23                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END
Download

3D PDB for HMDB0304741 (Theaflavin 3-O-gallate)

COMPND    HMDB0304741
HETATM    1  C1  UNL     1      -7.003   0.657   0.259  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.082   0.236   1.383  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.805  -0.397   0.843  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.134   0.625  -0.001  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.924   1.141   0.319  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.242   2.164  -0.518  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.406   3.515   0.144  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.957   1.850  -1.094  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.999   0.641  -2.041  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.461   0.611  -2.518  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.234   1.416  -1.501  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.516   0.810  -1.133  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.435   0.692  -2.049  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.789   0.078  -1.766  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.517  -0.971  -0.703  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.703  -1.792  -0.332  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.201  -2.971   0.488  1.00  0.00           C  
HETATM   18  O1  UNL     1       6.260  -3.626   1.077  1.00  0.00           O  
HETATM   19  C18 UNL     1       4.110  -2.593   1.453  1.00  0.00           C  
HETATM   20  C19 UNL     1       4.082  -1.113   1.754  1.00  0.00           C  
HETATM   21  C20 UNL     1       3.999  -0.269   0.522  1.00  0.00           C  
HETATM   22  C21 UNL     1       4.971   0.903   0.764  1.00  0.00           C  
HETATM   23  C22 UNL     1       2.675   0.365   0.279  1.00  0.00           C  
HETATM   24  C23 UNL     1       1.474  -0.479   0.547  1.00  0.00           C  
HETATM   25  C24 UNL     1       0.272   0.459   0.608  1.00  0.00           C  
HETATM   26  C25 UNL     1       0.274   1.602  -0.308  1.00  0.00           C  
HETATM   27  C26 UNL     1       0.723   2.890   0.348  1.00  0.00           C  
HETATM   28  C27 UNL     1      -5.071  -1.677   0.125  1.00  0.00           C  
HETATM   29  C28 UNL     1      -5.718  -2.633   1.108  1.00  0.00           C  
HETATM   30  C29 UNL     1      -3.738  -2.271  -0.278  1.00  0.00           C  
HETATM   31  H1  UNL     1      -7.920   1.058   0.736  1.00  0.00           H  
HETATM   32  H2  UNL     1      -7.307  -0.219  -0.351  1.00  0.00           H  
HETATM   33  H3  UNL     1      -6.573   1.472  -0.351  1.00  0.00           H  
HETATM   34  H4  UNL     1      -5.835   1.133   1.975  1.00  0.00           H  
HETATM   35  H5  UNL     1      -6.648  -0.510   1.989  1.00  0.00           H  
HETATM   36  H6  UNL     1      -4.167  -0.620   1.721  1.00  0.00           H  
HETATM   37  H7  UNL     1      -4.616   0.980  -0.906  1.00  0.00           H  
HETATM   38  H8  UNL     1      -2.543   0.731   1.246  1.00  0.00           H  
HETATM   39  H9  UNL     1      -2.962   2.276  -1.410  1.00  0.00           H  
HETATM   40  H10 UNL     1      -3.532   3.630   0.272  1.00  0.00           H  
HETATM   41  H11 UNL     1      -2.155   4.358  -0.530  1.00  0.00           H  
HETATM   42  H12 UNL     1      -2.022   3.595   1.154  1.00  0.00           H  
HETATM   43  H13 UNL     1      -0.663   2.683  -1.814  1.00  0.00           H  
HETATM   44  H14 UNL     1      -1.177  -0.292  -1.517  1.00  0.00           H  
HETATM   45  H15 UNL     1      -1.690   0.874  -2.862  1.00  0.00           H  
HETATM   46  H16 UNL     1       0.824  -0.411  -2.644  1.00  0.00           H  
HETATM   47  H17 UNL     1       0.468   1.097  -3.518  1.00  0.00           H  
HETATM   48  H18 UNL     1       1.420   2.415  -1.941  1.00  0.00           H  
HETATM   49  H19 UNL     1       3.237   1.042  -3.054  1.00  0.00           H  
HETATM   50  H20 UNL     1       5.530   0.820  -1.470  1.00  0.00           H  
HETATM   51  H21 UNL     1       5.140  -0.417  -2.693  1.00  0.00           H  
HETATM   52  H22 UNL     1       3.748  -1.662  -1.125  1.00  0.00           H  
HETATM   53  H23 UNL     1       6.224  -2.233  -1.219  1.00  0.00           H  
HETATM   54  H24 UNL     1       6.470  -1.298   0.263  1.00  0.00           H  
HETATM   55  H25 UNL     1       4.749  -3.683  -0.259  1.00  0.00           H  
HETATM   56  H26 UNL     1       5.985  -4.451   1.507  1.00  0.00           H  
HETATM   57  H27 UNL     1       3.120  -2.993   1.157  1.00  0.00           H  
HETATM   58  H28 UNL     1       4.359  -3.103   2.428  1.00  0.00           H  
HETATM   59  H29 UNL     1       5.032  -0.923   2.338  1.00  0.00           H  
HETATM   60  H30 UNL     1       3.276  -0.925   2.473  1.00  0.00           H  
HETATM   61  H31 UNL     1       5.999   0.663   0.507  1.00  0.00           H  
HETATM   62  H32 UNL     1       4.654   1.781   0.132  1.00  0.00           H  
HETATM   63  H33 UNL     1       4.836   1.234   1.824  1.00  0.00           H  
HETATM   64  H34 UNL     1       2.571   1.282   0.916  1.00  0.00           H  
HETATM   65  H35 UNL     1       1.318  -1.270  -0.223  1.00  0.00           H  
HETATM   66  H36 UNL     1       1.497  -1.012   1.520  1.00  0.00           H  
HETATM   67  H37 UNL     1       0.250   0.819   1.658  1.00  0.00           H  
HETATM   68  H38 UNL     1      -0.594  -0.234   0.496  1.00  0.00           H  
HETATM   69  H39 UNL     1       1.733   3.241  -0.026  1.00  0.00           H  
HETATM   70  H40 UNL     1       0.827   2.819   1.447  1.00  0.00           H  
HETATM   71  H41 UNL     1       0.059   3.746   0.053  1.00  0.00           H  
HETATM   72  H42 UNL     1      -5.745  -1.545  -0.748  1.00  0.00           H  
HETATM   73  H43 UNL     1      -6.808  -2.456   1.195  1.00  0.00           H  
HETATM   74  H44 UNL     1      -5.540  -3.692   0.823  1.00  0.00           H  
HETATM   75  H45 UNL     1      -5.291  -2.511   2.128  1.00  0.00           H  
HETATM   76  H46 UNL     1      -2.924  -1.927   0.416  1.00  0.00           H  
HETATM   77  H47 UNL     1      -3.484  -1.866  -1.269  1.00  0.00           H  
HETATM   78  H48 UNL     1      -3.746  -3.362  -0.222  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   34   35
CONECT    3    4   28   36
CONECT    4    5    5   37
CONECT    5    6   38
CONECT    6    7    8   39
CONECT    7   40   41   42
CONECT    8    9   26   43
CONECT    9   10   44   45
CONECT   10   11   46   47
CONECT   11   12   26   48
CONECT   12   13   13   23
CONECT   13   14   49
CONECT   14   15   50   51
CONECT   15   16   21   52
CONECT   16   17   53   54
CONECT   17   18   19   55
CONECT   18   56
CONECT   19   20   57   58
CONECT   20   21   59   60
CONECT   21   22   23
CONECT   22   61   62   63
CONECT   23   24   64
CONECT   24   25   65   66
CONECT   25   26   67   68
CONECT   26   27
CONECT   27   69   70   71
CONECT   28   29   30   72
CONECT   29   73   74   75
CONECT   30   76   77   78
END
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SMILES for HMDB0304741 (Theaflavin 3-O-gallate)

CC[C@H](\C=C\[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C
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INCHI for HMDB0304741 (Theaflavin 3-O-gallate)

InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,19-23,25-27,30H,7,10,12-18H2,1-6H3/b9-8+/t20-,21-,22+,23+,25+,26-,27-,28+,29-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Theaflavin 3-O-gallic acidGenerator
Chemical FormulaC29H48O
Average Molecular Weight412.702
Monoisotopic Molecular Weight412.370516166
IUPAC Name(1S,2S,5S,7S,11S,14S,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-ol
Traditional Name(1S,2S,5S,7S,11S,14S,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-ol
CAS Registry NumberNot Available
SMILES
CC[C@H](\C=C\[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C
InChI Identifier
InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,19-23,25-27,30H,7,10,12-18H2,1-6H3/b9-8+/t20-,21-,22+,23+,25+,26-,27-,28+,29-/m1/s1
InChI KeyJZVFJDZBLUFKCA-QXKPEWPUSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassStigmastanes and derivatives
Direct ParentStigmastanes and derivatives
Alternative Parents
Substituents
  • Triterpenoid
  • Stigmastane-skeleton
  • 3-beta-hydroxysteroid
  • Hydroxysteroid
  • 3-hydroxysteroid
  • 3-hydroxy-delta-7-steroid
  • Delta-7-steroid
  • Cyclic alcohol
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP7.46ALOGPS
logP7.48ChemAxon
logS-7.1ALOGPS
pKa (Strongest Acidic)18.36ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity130.88 m³·mol⁻¹ChemAxon
Polarizability53.02 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+208.7832859911
AllCCS[M+H-H2O]+206.74232859911
AllCCS[M+Na]+211.19132859911
AllCCS[M+NH4]+210.65432859911
AllCCS[M-H]-205.33332859911
AllCCS[M+Na-2H]-207.45632859911
AllCCS[M+HCOO]-209.94732859911
DeepCCS[M-2H]-240.20130932474
DeepCCS[M+Na]+214.42130932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202227.104 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.09 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3741.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid828.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid318.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid319.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid661.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1208.7 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 Acid1091.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)96.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid2144.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid740.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2153.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid747.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid597.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate263.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA673.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water9.0 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theaflavin 3-O-gallate 10V, Positive-QTOFsplash10-03di-2127900000-98cf3cc692c171d2054e2021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theaflavin 3-O-gallate 20V, Positive-QTOFsplash10-06si-9225100000-5de92c1e2c9df6c944a02021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theaflavin 3-O-gallate 40V, Positive-QTOFsplash10-0bta-9720000000-19761d81ab9ba750e7f92021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theaflavin 3-O-gallate 10V, Negative-QTOFsplash10-03di-0000900000-363450e12a0ea926276e2021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theaflavin 3-O-gallate 20V, Negative-QTOFsplash10-03di-0000900000-a99341cfcea792fa61a82021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theaflavin 3-O-gallate 40V, Negative-QTOFsplash10-0btc-0019700000-db3dfeb990b5d4a17b8b2021-10-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound157010369
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available