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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:46:05 UTC

Update Date

2022-03-07 02:54:14 UTC

HMDB ID

HMDB0034840

Secondary Accession Numbers

HMDB34840

Metabolite Identification

Common Name

Faradiol laurate

Description

Faradiol laurate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Faradiol laurate.

Structure

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


  Mrv0541 02241209572D          

 45 49  0  0  0  0            999 V2000
    4.6449   -1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299   -2.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162   -1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735    1.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735    0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6449    0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299    0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6449   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -1.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7886    2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7886    1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5022    1.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5022    0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7886    0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5022   -0.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162   -0.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726   -2.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7886   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5022   -0.9219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9704   -2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -2.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0320   -2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576   -1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -2.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576   -0.9219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712   -1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998   -1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -2.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9299   -1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6435   -2.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0721   -2.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7872   -1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5022   -2.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7710   -1.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3 20  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 30  1  0  0  0  0
 24 32  1  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END

HMDB0034840
     RDKit          3D
Faradiol laurate
117121  0  0  0  0  0  0  0  0999 V2000
    6.7524    3.0447    0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1983    2.8595    0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5440    1.3668    0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9387    1.1586    0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6020   -0.1377    0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1845   -1.3601    1.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1544   -2.3151    0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7452   -2.0617    0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5383   -1.5109   -0.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1151   -1.1440   -1.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2366   -2.3401   -1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300   -2.0741   -1.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4722   -2.4273   -2.5917 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9067   -1.4948   -0.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485   -1.2700   -1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3277    0.2199   -1.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0993    0.6152   -1.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0912   -0.5502   -1.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9875   -0.9509   -2.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8171   -1.6833   -0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770   -1.7336    0.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0213   -1.3208    0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4734   -0.9714   -0.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4709   -2.3387   -1.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4419   -0.0021   -0.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9264    1.0883   -1.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    1.8698   -0.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1312    1.0042   -0.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0197    1.6655    0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4453    1.9373   -0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4564    2.3290   -1.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9107    3.1509    0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2953    4.4211   -0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9231    2.9069    1.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5002    1.5616    2.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1737    1.1037    1.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1644    1.7709    2.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1351   -0.3760    1.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4349   -0.8131    2.8157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8168   -1.0895    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8827   -0.4524   -0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3777   -1.0197   -1.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6681   -1.8328    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0189   -1.2248    1.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -3.3159    0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6537    3.2724   -0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1588    2.1244    0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    3.8486    0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3297    3.0248    1.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8786    3.4941    0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7874    0.7811    0.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4028    1.3552   -0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0929    1.5112    1.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5579    1.9405    0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5805   -0.3635   -0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7461    0.0049    0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1778   -1.9922    1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0055   -1.0620    2.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1953   -3.1321    1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5561   -3.0123   -0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2787   -1.4215    1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2052   -3.0639    0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7349   -2.4811   -1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0123   -2.4167   -2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1362   -3.1797   -0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5292   -2.7361   -1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961    0.6285    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1275   -3.4339    0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
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  9 10  1  0
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M  END


  Mrv0541 02241209572D          

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  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0034840

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C4C(C)C(C)=CCC4(C)C(O)CC32C)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C42H72O3/c1-10-11-12-13-14-15-16-17-18-19-36(44)45-35-24-26-39(6)32(38(35,4)5)23-27-41(8)33(39)21-20-31-37-30(3)29(2)22-25-40(37,7)34(43)28-42(31,41)9/h22,30-35,37,43H,10-21,23-28H2,1-9H3

> <INCHI_KEY>
NKKIRZWINJADJC-UHFFFAOYSA-N

> <FORMULA>
C42H72O3

> <MOLECULAR_WEIGHT>
625.0193

> <EXACT_MASS>
624.54814617

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
81.01290162162418

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,12,12a,12b,13,14,14a,14b-icosahydropicen-3-yl dodecanoate

> <ALOGPS_LOGP>
9.01

> <JCHEM_LOGP>
11.302080985999996

> <ALOGPS_LOGS>
-7.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.341873772033951

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
188.6837

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,12,12a,12b,13,14,14a-tetradecahydro-1H-picen-3-yl dodecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034840
     RDKit          3D
Faradiol laurate
117121  0  0  0  0  0  0  0  0999 V2000
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   -2.1122    1.8082   -2.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4166    2.0912   -0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1779    2.8117   -1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7162    1.1987   -1.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6057    2.7176    0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0994    1.0763   -0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3861    2.9568   -1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6316    2.9868   -1.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6258    1.4710   -2.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4480    5.1584    0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2491    4.3772   -0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4525    4.8224   -0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2343    3.6909    2.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4555    1.5127    3.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2546    0.7741    1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1272    1.5749    2.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3109    2.8775    2.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4432    1.6635    3.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1859   -0.7155    1.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7902   -0.1750    3.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4300   -2.1027    0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7946   -1.3349   -0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9311   -0.2020   -2.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5700   -1.2633   -2.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1780   -1.7648   -1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7547   -0.1813    1.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7735   -1.8956    2.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538   -1.2337    1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5950   -3.8622   -0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5570   -3.7648    1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -3.4339    0.1604 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
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       8.670  -3.261   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.336  -4.031   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.004  -3.261   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.003   3.669   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.337   2.899   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.337   1.359   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.003   0.589   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.670   1.359   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.336   0.589   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.336  -0.951   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.670  -1.721   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.003  -2.491   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.672   5.209   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.672   3.669   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.004   2.899   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.004   1.359   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.672   0.589   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.004  -0.181   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.004  -0.181   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.004  -1.721   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.669  -0.951   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.334  -1.721   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.334  -3.261   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.002  -4.031   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.003  -0.951   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.337  -1.721   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.672  -0.951   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      14.004  -1.721   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.678  -5.209   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.669  -4.031   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.660  -5.209   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.668  -3.261   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.667  -4.031   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.668  -1.721   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.000  -3.261   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.334  -4.031   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.666  -3.261   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.001  -4.031   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.336  -3.261   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.668  -4.031   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -10.003  -3.261   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -11.335  -4.031   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -12.669  -3.261   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -14.004  -4.031   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.773  -2.286   0.000  0.00  0.00           C+0
CONECT    1    2   11                                                       
CONECT    2    1    3                                                       
CONECT    3    2   20   30                                                  
CONECT    4    5                                                            
CONECT    5    4    6   14                                                  
CONECT    6    5    7   17                                                  
CONECT    7    6    8   25                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   20                                                  
CONECT   11    1   10   12   25                                             
CONECT   12   11                                                            
CONECT   13   14                                                            
CONECT   14    5   13   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17    6   16   18   27                                             
CONECT   18   17                                                            
CONECT   19   20                                                            
CONECT   20    3   10   19   21                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   30                                                  
CONECT   24   23   32                                                       
CONECT   25    7   11   26   45                                             
CONECT   26   25   27                                                       
CONECT   27   17   26   28                                                  
CONECT   28   27                                                            
CONECT   29   30                                                            
CONECT   30    3   23   29   31                                             
CONECT   31   30                                                            
CONECT   32   24   33   34                                                  
CONECT   33   32   35                                                       
CONECT   34   32                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   25                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

COMPND    HMDB0034840
HETATM    1  C1  UNL     1       6.752   3.045   0.262  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.198   2.860   0.616  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.544   1.367   0.279  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.939   1.159   0.620  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.602  -0.138   0.445  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.184  -1.360   1.101  1.00  0.00           C  
HETATM    7  C7  UNL     1       9.154  -2.315   0.801  1.00  0.00           C  
HETATM    8  C8  UNL     1       7.745  -2.062   0.483  1.00  0.00           C  
HETATM    9  C9  UNL     1       7.538  -1.511  -0.907  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.115  -1.144  -1.216  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.237  -2.340  -1.080  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.830  -2.074  -1.423  1.00  0.00           C  
HETATM   13  O1  UNL     1       3.472  -2.427  -2.592  1.00  0.00           O  
HETATM   14  O2  UNL     1       2.907  -1.495  -0.613  1.00  0.00           O  
HETATM   15  C13 UNL     1       1.549  -1.270  -1.019  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.328   0.220  -1.009  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.099   0.615  -1.105  1.00  0.00           C  
HETATM   18  C16 UNL     1      -1.091  -0.550  -1.252  1.00  0.00           C  
HETATM   19  C17 UNL     1      -0.988  -0.951  -2.722  1.00  0.00           C  
HETATM   20  C18 UNL     1      -0.817  -1.683  -0.320  1.00  0.00           C  
HETATM   21  C19 UNL     1      -1.577  -1.734   0.931  1.00  0.00           C  
HETATM   22  C20 UNL     1      -3.021  -1.321   0.956  1.00  0.00           C  
HETATM   23  C21 UNL     1      -3.473  -0.971  -0.480  1.00  0.00           C  
HETATM   24  C22 UNL     1      -3.471  -2.339  -1.122  1.00  0.00           C  
HETATM   25  C23 UNL     1      -2.442  -0.002  -0.910  1.00  0.00           C  
HETATM   26  C24 UNL     1      -2.926   1.088  -1.839  1.00  0.00           C  
HETATM   27  C25 UNL     1      -3.928   1.870  -0.995  1.00  0.00           C  
HETATM   28  C26 UNL     1      -5.131   1.004  -0.656  1.00  0.00           C  
HETATM   29  C27 UNL     1      -6.020   1.665   0.327  1.00  0.00           C  
HETATM   30  C28 UNL     1      -7.445   1.937  -0.205  1.00  0.00           C  
HETATM   31  C29 UNL     1      -7.456   2.329  -1.644  1.00  0.00           C  
HETATM   32  C30 UNL     1      -7.911   3.151   0.571  1.00  0.00           C  
HETATM   33  C31 UNL     1      -8.295   4.421  -0.050  1.00  0.00           C  
HETATM   34  C32 UNL     1      -7.923   2.907   1.889  1.00  0.00           C  
HETATM   35  C33 UNL     1      -7.500   1.562   2.291  1.00  0.00           C  
HETATM   36  C34 UNL     1      -6.174   1.104   1.673  1.00  0.00           C  
HETATM   37  C35 UNL     1      -5.164   1.771   2.610  1.00  0.00           C  
HETATM   38  C36 UNL     1      -6.135  -0.376   1.666  1.00  0.00           C  
HETATM   39  O3  UNL     1      -5.435  -0.813   2.816  1.00  0.00           O  
HETATM   40  C37 UNL     1      -5.817  -1.089   0.431  1.00  0.00           C  
HETATM   41  C38 UNL     1      -4.883  -0.452  -0.583  1.00  0.00           C  
HETATM   42  C39 UNL     1      -5.378  -1.020  -1.952  1.00  0.00           C  
HETATM   43  C40 UNL     1       0.668  -1.833   0.039  1.00  0.00           C  
HETATM   44  C41 UNL     1       1.019  -1.225   1.367  1.00  0.00           C  
HETATM   45  C42 UNL     1       1.046  -3.316   0.167  1.00  0.00           C  
HETATM   46  H1  UNL     1       6.654   3.272  -0.812  1.00  0.00           H  
HETATM   47  H2  UNL     1       6.159   2.124   0.494  1.00  0.00           H  
HETATM   48  H3  UNL     1       6.278   3.849   0.872  1.00  0.00           H  
HETATM   49  H4  UNL     1       8.330   3.025   1.701  1.00  0.00           H  
HETATM   50  H5  UNL     1       8.879   3.494   0.013  1.00  0.00           H  
HETATM   51  H6  UNL     1       7.787   0.781   0.795  1.00  0.00           H  
HETATM   52  H7  UNL     1       8.403   1.355  -0.836  1.00  0.00           H  
HETATM   53  H8  UNL     1      10.093   1.511   1.725  1.00  0.00           H  
HETATM   54  H9  UNL     1      10.558   1.940   0.043  1.00  0.00           H  
HETATM   55  H10 UNL     1      10.581  -0.364  -0.704  1.00  0.00           H  
HETATM   56  H11 UNL     1      11.746   0.005   0.545  1.00  0.00           H  
HETATM   57  H12 UNL     1      11.178  -1.992   1.307  1.00  0.00           H  
HETATM   58  H13 UNL     1      10.006  -1.062   2.247  1.00  0.00           H  
HETATM   59  H14 UNL     1       9.195  -3.132   1.653  1.00  0.00           H  
HETATM   60  H15 UNL     1       9.556  -3.012  -0.054  1.00  0.00           H  
HETATM   61  H16 UNL     1       7.279  -1.422   1.254  1.00  0.00           H  
HETATM   62  H17 UNL     1       7.205  -3.064   0.525  1.00  0.00           H  
HETATM   63  H18 UNL     1       7.735  -2.481  -1.566  1.00  0.00           H  
HETATM   64  H19 UNL     1       8.312  -0.864  -1.291  1.00  0.00           H  
HETATM   65  H20 UNL     1       6.119  -0.713  -2.248  1.00  0.00           H  
HETATM   66  H21 UNL     1       5.825  -0.316  -0.531  1.00  0.00           H  
HETATM   67  H22 UNL     1       5.328  -2.690  -0.011  1.00  0.00           H  
HETATM   68  H23 UNL     1       5.675  -3.164  -1.687  1.00  0.00           H  
HETATM   69  H24 UNL     1       1.447  -1.684  -2.021  1.00  0.00           H  
HETATM   70  H25 UNL     1       1.980   0.644  -1.820  1.00  0.00           H  
HETATM   71  H26 UNL     1       1.754   0.627  -0.070  1.00  0.00           H  
HETATM   72  H27 UNL     1      -0.458   1.306  -0.316  1.00  0.00           H  
HETATM   73  H28 UNL     1      -0.180   1.220  -2.059  1.00  0.00           H  
HETATM   74  H29 UNL     1      -1.917  -0.650  -3.275  1.00  0.00           H  
HETATM   75  H30 UNL     1      -0.168  -0.429  -3.260  1.00  0.00           H  
HETATM   76  H31 UNL     1      -0.773  -2.033  -2.847  1.00  0.00           H  
HETATM   77  H32 UNL     1      -0.927  -2.604  -0.978  1.00  0.00           H  
HETATM   78  H33 UNL     1      -1.016  -1.120   1.696  1.00  0.00           H  
HETATM   79  H34 UNL     1      -1.439  -2.784   1.340  1.00  0.00           H  
HETATM   80  H35 UNL     1      -3.569  -2.165   1.374  1.00  0.00           H  
HETATM   81  H36 UNL     1      -3.093  -0.371   1.485  1.00  0.00           H  
HETATM   82  H37 UNL     1      -3.012  -2.417  -2.094  1.00  0.00           H  
HETATM   83  H38 UNL     1      -3.136  -3.180  -0.440  1.00  0.00           H  
HETATM   84  H39 UNL     1      -4.529  -2.736  -1.264  1.00  0.00           H  
HETATM   85  H40 UNL     1      -2.196   0.628   0.016  1.00  0.00           H  
HETATM   86  H41 UNL     1      -3.307   0.762  -2.786  1.00  0.00           H  
HETATM   87  H42 UNL     1      -2.112   1.808  -2.017  1.00  0.00           H  
HETATM   88  H43 UNL     1      -3.417   2.091  -0.035  1.00  0.00           H  
HETATM   89  H44 UNL     1      -4.178   2.812  -1.474  1.00  0.00           H  
HETATM   90  H45 UNL     1      -5.716   1.199  -1.630  1.00  0.00           H  
HETATM   91  H46 UNL     1      -5.606   2.718   0.464  1.00  0.00           H  
HETATM   92  H47 UNL     1      -8.099   1.076  -0.052  1.00  0.00           H  
HETATM   93  H48 UNL     1      -8.386   2.957  -1.793  1.00  0.00           H  
HETATM   94  H49 UNL     1      -6.632   2.987  -1.928  1.00  0.00           H  
HETATM   95  H50 UNL     1      -7.626   1.471  -2.342  1.00  0.00           H  
HETATM   96  H51 UNL     1      -8.448   5.158   0.764  1.00  0.00           H  
HETATM   97  H52 UNL     1      -9.249   4.377  -0.619  1.00  0.00           H  
HETATM   98  H53 UNL     1      -7.452   4.822  -0.662  1.00  0.00           H  
HETATM   99  H54 UNL     1      -8.234   3.691   2.563  1.00  0.00           H  
HETATM  100  H55 UNL     1      -7.455   1.513   3.397  1.00  0.00           H  
HETATM  101  H56 UNL     1      -8.255   0.774   1.997  1.00  0.00           H  
HETATM  102  H57 UNL     1      -4.127   1.575   2.355  1.00  0.00           H  
HETATM  103  H58 UNL     1      -5.311   2.877   2.406  1.00  0.00           H  
HETATM  104  H59 UNL     1      -5.443   1.663   3.670  1.00  0.00           H  
HETATM  105  H60 UNL     1      -7.186  -0.715   1.968  1.00  0.00           H  
HETATM  106  H61 UNL     1      -4.790  -0.175   3.149  1.00  0.00           H  
HETATM  107  H62 UNL     1      -5.430  -2.103   0.655  1.00  0.00           H  
HETATM  108  H63 UNL     1      -6.795  -1.335  -0.102  1.00  0.00           H  
HETATM  109  H64 UNL     1      -5.931  -0.202  -2.519  1.00  0.00           H  
HETATM  110  H65 UNL     1      -4.570  -1.263  -2.628  1.00  0.00           H  
HETATM  111  H66 UNL     1      -6.178  -1.765  -1.826  1.00  0.00           H  
HETATM  112  H67 UNL     1       0.755  -0.181   1.506  1.00  0.00           H  
HETATM  113  H68 UNL     1       0.774  -1.896   2.235  1.00  0.00           H  
HETATM  114  H69 UNL     1       2.154  -1.234   1.380  1.00  0.00           H  
HETATM  115  H70 UNL     1       0.595  -3.862  -0.703  1.00  0.00           H  
HETATM  116  H71 UNL     1       0.557  -3.765   1.069  1.00  0.00           H  
HETATM  117  H72 UNL     1       2.127  -3.434   0.160  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3   49   50
CONECT    3    4   51   52
CONECT    4    5   53   54
CONECT    5    6   55   56
CONECT    6    7   57   58
CONECT    7    8   59   60
CONECT    8    9   61   62
CONECT    9   10   63   64
CONECT   10   11   65   66
CONECT   11   12   67   68
CONECT   12   13   13   14
CONECT   14   15
CONECT   15   16   43   69
CONECT   16   17   70   71
CONECT   17   18   72   73
CONECT   18   19   20   25
CONECT   19   74   75   76
CONECT   20   21   43   77
CONECT   21   22   78   79
CONECT   22   23   80   81
CONECT   23   24   25   41
CONECT   24   82   83   84
CONECT   25   26   85
CONECT   26   27   86   87
CONECT   27   28   88   89
CONECT   28   29   41   90
CONECT   29   30   36   91
CONECT   30   31   32   92
CONECT   31   93   94   95
CONECT   32   33   34   34
CONECT   33   96   97   98
CONECT   34   35   99
CONECT   35   36  100  101
CONECT   36   37   38
CONECT   37  102  103  104
CONECT   38   39   40  105
CONECT   39  106
CONECT   40   41  107  108
CONECT   41   42
CONECT   42  109  110  111
CONECT   43   44   45
CONECT   44  112  113  114
CONECT   45  115  116  117
END

HMDB0034840
     RDKit          3D
Faradiol laurate
117121  0  0  0  0  0  0  0  0999 V2000
    6.7524    3.0447    0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1983    2.8595    0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5440    1.3668    0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9387    1.1586    0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6020   -0.1377    0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1845   -1.3601    1.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1544   -2.3151    0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7452   -2.0617    0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5383   -1.5109   -0.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1151   -1.1440   -1.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2366   -2.3401   -1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300   -2.0741   -1.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4722   -2.4273   -2.5917 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9067   -1.4948   -0.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485   -1.2700   -1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3277    0.2199   -1.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0993    0.6152   -1.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0912   -0.5502   -1.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9875   -0.9509   -2.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8171   -1.6833   -0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770   -1.7336    0.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0213   -1.3208    0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4734   -0.9714   -0.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4709   -2.3387   -1.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4419   -0.0021   -0.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9264    1.0883   -1.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    1.8698   -0.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1312    1.0042   -0.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0197    1.6655    0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4453    1.9373   -0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4564    2.3290   -1.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9107    3.1509    0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2953    4.4211   -0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9231    2.9069    1.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5002    1.5616    2.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1737    1.1037    1.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1644    1.7709    2.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1351   -0.3760    1.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4349   -0.8131    2.8157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8168   -1.0895    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8827   -0.4524   -0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3777   -1.0197   -1.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6681   -1.8328    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0189   -1.2248    1.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -3.3159    0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6537    3.2724   -0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1588    2.1244    0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    3.8486    0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3297    3.0248    1.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8786    3.4941    0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7874    0.7811    0.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4028    1.3552   -0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0929    1.5112    1.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5579    1.9405    0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5805   -0.3635   -0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7461    0.0049    0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1778   -1.9922    1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0055   -1.0620    2.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1953   -3.1321    1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5561   -3.0123   -0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2787   -1.4215    1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2052   -3.0639    0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7349   -2.4811   -1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3121   -0.8639   -1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1194   -0.7129   -2.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8251   -0.3158   -0.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3277   -2.6899   -0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6753   -3.1642   -1.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471   -1.6838   -2.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9804    0.6441   -1.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7535    0.6267   -0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579    1.3062   -0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1803    1.2195   -2.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9168   -0.6497   -3.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685   -0.4288   -3.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7733   -2.0329   -2.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9266   -2.6041   -0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0163   -1.1202    1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4394   -2.7835    1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5694   -2.1655    1.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0925   -0.3707    1.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0123   -2.4167   -2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1362   -3.1797   -0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5292   -2.7361   -1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961    0.6285    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3066    0.7616   -2.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1122    1.8082   -2.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4166    2.0912   -0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1779    2.8117   -1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7162    1.1987   -1.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6057    2.7176    0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0994    1.0763   -0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3861    2.9568   -1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6316    2.9868   -1.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6258    1.4710   -2.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4480    5.1584    0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2491    4.3772   -0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4525    4.8224   -0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2343    3.6909    2.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4555    1.5127    3.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2546    0.7741    1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
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 40108  1  0
 42109  1  0
 42110  1  0
 42111  1  0
 44112  1  0
 44113  1  0
 44114  1  0
 45115  1  0
 45116  1  0
 45117  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Faradiol lauric acid	Generator
8-Hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,12,12a,12b,13,14,14a,14b-icosahydropicen-3-yl dodecanoic acid	HMDB

Chemical Formula

C₄₂H₇₂O₃

Average Molecular Weight

625.0193

Monoisotopic Molecular Weight

624.54814617

IUPAC Name

8-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,12,12a,12b,13,14,14a,14b-icosahydropicen-3-yl dodecanoate

Traditional Name

8-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,12,12a,12b,13,14,14a-tetradecahydro-1H-picen-3-yl dodecanoate

CAS Registry Number

270078-40-5

SMILES

CCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C4C(C)C(C)=CCC4(C)C(O)CC32C)C1(C)C

InChI Identifier

InChI=1S/C42H72O3/c1-10-11-12-13-14-15-16-17-18-19-36(44)45-35-24-26-39(6)32(38(35,4)5)23-27-41(8)33(39)21-20-31-37-30(3)29(2)22-25-40(37,7)34(43)28-42(31,41)9/h22,30-35,37,43H,10-21,23-28H2,1-9H3

InChI Key

NKKIRZWINJADJC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
12-hydroxysteroid
Hydroxysteroid
Steroid
Fatty acid ester
Fatty acyl
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0034840)
Cell membrane (HMDB: HMDB0034840)

Cellular substructure

Extracellular (HMDB: HMDB0034840)
Membrane (HMDB: HMDB0034840)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034840)

Source

Endogenous

Endogenous (HMDB: HMDB0034840)

Animal

Animal (HMDB: HMDB0034840)

Exogenous

Food

Food (HMDB: HMDB0034840)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034840)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034840)

Cellular process

Cell signaling (HMDB: HMDB0034840)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034840)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034840)

Nutrient

Nutrient (HMDB: HMDB0034840)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034840)

Emulsifier (HMDB: HMDB0034840)

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	9.9e-10 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.6e-05 g/L	ALOGPS
logP	9.01	ALOGPS
logP	11.3	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Basic)	-0.34	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	188.68 m³·mol⁻¹	ChemAxon
Polarizability	81.01 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	249.607	31661259
DarkChem	[M-H]-	244.878	31661259
DeepCCS	[M-2H]-	281.044	30932474
DeepCCS	[M+Na]+	256.468	30932474
AllCCS	[M+H]+	267.7	32859911
AllCCS	[M+H-H2O]+	267.1	32859911
AllCCS	[M+NH4]+	268.1	32859911
AllCCS	[M+Na]+	268.3	32859911
AllCCS	[M-H]-	204.3	32859911
AllCCS	[M+Na-2H]-	209.5	32859911
AllCCS	[M+HCOO]-	215.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Faradiol laurate	CCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C4C(C)C(C)=CCC4(C)C(O)CC32C)C1(C)C	3259.5	Standard polar	33892256
Faradiol laurate	CCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C4C(C)C(C)=CCC4(C)C(O)CC32C)C1(C)C	4516.7	Standard non polar	33892256
Faradiol laurate	CCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C4C(C)C(C)=CCC4(C)C(O)CC32C)C1(C)C	4635.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Faradiol laurate,1TMS,isomer #1	CCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C4C(C)C(C)=CCC4(C)C(O[Si](C)(C)C)CC23C)C1(C)C	4649.8	Semi standard non polar	33892256
Faradiol laurate,1TBDMS,isomer #1	CCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C4C(C)C(C)=CCC4(C)C(O[Si](C)(C)C(C)(C)C)CC23C)C1(C)C	4886.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Faradiol laurate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-1906466000-50f1cc2f3bf1142a23fd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Faradiol laurate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Faradiol laurate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Faradiol laurate GC-MS ("Faradiol laurate,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-11-02	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Faradiol laurate 10V, Positive-QTOF	splash10-056r-0400519000-470f80bf4be43da2469d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Faradiol laurate 20V, Positive-QTOF	splash10-057l-2600901000-b5f8418c5ae3e7cd2cd6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Faradiol laurate 40V, Positive-QTOF	splash10-0171-8905700000-9e8e39d70b2ad6414621	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Faradiol laurate 10V, Negative-QTOF	splash10-00di-0200409000-80169feff884469026c2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Faradiol laurate 20V, Negative-QTOF	splash10-00dl-0400903000-bdf8547d95de18b710bb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Faradiol laurate 40V, Negative-QTOF	splash10-004l-1200900000-16b01e80d3cb088988c7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Faradiol laurate 10V, Negative-QTOF	splash10-00di-0000009000-7c8e84b143905697d27e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Faradiol laurate 20V, Negative-QTOF	splash10-00di-0200209000-c4969681115171eabcf5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Faradiol laurate 40V, Negative-QTOF	splash10-00or-2900833000-d24dfffc77db402cd96c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Faradiol laurate 10V, Positive-QTOF	splash10-004i-1020719000-b814552266443235c613	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Faradiol laurate 20V, Positive-QTOF	splash10-0573-9342101000-d20fe8a7726ec01a8bcf	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Faradiol laurate 40V, Positive-QTOF	splash10-006x-9230200000-8f80413549f93f7d6506	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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

FDB013406

KNApSAcK ID

Not Available

Chemspider ID

35013786

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72779023

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1845861

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Faradiol laurate (HMDB0034840)

MOL for HMDB0034840 (Faradiol laurate)

3D MOL for HMDB0034840 (Faradiol laurate)

3D SDF for HMDB0034840 (Faradiol laurate)

3D-SDF for HMDB0034840 (Faradiol laurate)

PDB for HMDB0034840 (Faradiol laurate)

3D PDB for HMDB0034840 (Faradiol laurate)

SMILES for HMDB0034840 (Faradiol laurate)

INCHI for HMDB0034840 (Faradiol laurate)

Structure for HMDB0034840 (Faradiol laurate)

3D Structure for HMDB0034840 (Faradiol laurate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra