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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 12:04:31 UTC

Update Date

2021-09-24 12:04:31 UTC

HMDB ID

HMDB0304741

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Theaflavin 3-O-gallate

Description

(1S,2S,5S,7S,11S,14S,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol 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 very few articles have been published on (1S,2S,5S,7S,11S,14S,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  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
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   -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
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   -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
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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

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
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M  END


  Mrv1652301212022293D          

 30 33  0  0  0  0            999 V2000
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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

$$$$

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

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

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

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

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₉H₄₈O

Average Molecular Weight

412.702

Monoisotopic Molecular Weight

412.370516166

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 Number

Not 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 Key

JZVFJDZBLUFKCA-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Stigmastanes and derivatives

Direct Parent

Stigmastanes 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 Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Tea

Black tea (FooDB: FOOD00907)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	7.46	ALOGPS
logP	7.48	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	18.36	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	130.88 m³·mol⁻¹	ChemAxon
Polarizability	53.02 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	208.78	32859911
AllCCS	[M+H-H2O]+	206.742	32859911
AllCCS	[M+Na]+	211.191	32859911
AllCCS	[M+NH4]+	210.654	32859911
AllCCS	[M-H]-	205.333	32859911
AllCCS	[M+Na-2H]-	207.456	32859911
AllCCS	[M+HCOO]-	209.947	32859911
DeepCCS	[M-2H]-	240.201	30932474
DeepCCS	[M+Na]+	214.421	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflavin 3-O-gallate 10V, Positive-QTOF	splash10-03di-2127900000-98cf3cc692c171d2054e	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflavin 3-O-gallate 20V, Positive-QTOF	splash10-06si-9225100000-5de92c1e2c9df6c944a0	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflavin 3-O-gallate 40V, Positive-QTOF	splash10-0bta-9720000000-19761d81ab9ba750e7f9	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflavin 3-O-gallate 10V, Negative-QTOF	splash10-03di-0000900000-363450e12a0ea926276e	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflavin 3-O-gallate 20V, Negative-QTOF	splash10-03di-0000900000-a99341cfcea792fa61a8	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflavin 3-O-gallate 40V, Negative-QTOF	splash10-0btc-0019700000-db3dfeb990b5d4a17b8b	2021-10-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

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

MOL for HMDB0304741 (Theaflavin 3-O-gallate)

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

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

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

PDB for HMDB0304741 (Theaflavin 3-O-gallate)

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

SMILES for HMDB0304741 (Theaflavin 3-O-gallate)

INCHI for HMDB0304741 (Theaflavin 3-O-gallate)

Structure for HMDB0304741 (Theaflavin 3-O-gallate)

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

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra