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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:50:15 UTC

Update Date

2022-03-07 02:53:22 UTC

HMDB ID

HMDB0032521

Secondary Accession Numbers

HMDB32521

Metabolite Identification

Common Name

Stearyl citrate

Description

Stearyl citrate belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Based on a literature review very few articles have been published on Stearyl citrate.

Structure

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


  Mrv0541 05061306322D          

 31 30  0  0  0  0            999 V2000
    8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1894    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7605    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1894    7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8874    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4749    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9039    7.7783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4749    7.7783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4749    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0624    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 24 19  1  0  0  0  0
 24 20  1  0  0  0  0
 24 23  1  0  0  0  0
 25 21  2  0  0  0  0
 26 21  1  0  0  0  0
 27 22  2  0  0  0  0
 28 23  2  0  0  0  0
 29 23  1  0  0  0  0
 30 24  1  0  0  0  0
 31 18  1  0  0  0  0
 31 22  1  0  0  0  0
M  END

HMDB0032521
     RDKit          3D
Stearyl citrate
 75 74  0  0  0  0  0  0  0  0999 V2000
    8.6593   -2.9873    1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1877   -2.6788   -0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1802   -1.1924   -0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2854   -0.4284    0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3568    1.0303    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5334    1.9383    0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0927    1.7712    1.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1588    1.8053   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3014    0.7217   -1.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3200    0.7971   -2.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9098    0.7269   -1.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6854   -0.5526   -0.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121   -0.6448   -0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0952    0.4580    0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017    0.5567    1.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6705    0.7350    0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0566   -0.3517   -0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4626   -0.0485   -1.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3975    0.0288   -0.1513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7332    0.2920   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0518    0.4542   -1.6064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6635    0.3610    0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0999    0.6025    0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1562    1.8214   -0.3264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6499   -0.5038   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5654   -1.7835    0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4834   -2.1871    0.9789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4516   -2.6267    0.1142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8508    0.7721    1.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4109    1.8630    1.8790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9509   -0.2266    2.5930 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3738   -3.8533    1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2073   -2.1460    1.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7813   -3.3229    1.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9493   -3.1263   -0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2251   -3.1199   -0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1859   -0.7496   -0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8104   -1.0838   -1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2687   -0.8112    0.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7286   -0.5230    1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3419    1.2584   -0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4624    1.3527    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0526    2.0956    1.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6854    2.9830    0.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7486    2.6406    1.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8220    0.8335    1.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0857    1.8710    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2982    2.8014   -0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3431    0.7386   -1.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1857   -0.2733   -0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4929    1.7062   -2.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847   -0.1108   -2.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1841    0.8092   -2.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6968    1.6478   -1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3177   -0.6223   -0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8476   -1.3811   -1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3244   -0.6694   -1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0319   -1.6423   -0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095    0.4386    1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1169    1.4596   -0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3646    1.4085    1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4983   -0.3810    1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6410    1.7422   -0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4835    0.8548    1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4081   -0.3226   -1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1446   -1.3096   -0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7028   -0.9083   -1.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3534    0.8573   -1.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5471   -0.5187    1.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3346    1.2395    1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9307    2.3751   -0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0723   -0.5800   -1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7254   -0.3077   -0.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2240   -0.5027    3.2174 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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  6  7  1  0
  7  8  1  0
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 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
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 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 23 29  1  0
 29 30  2  0
 29 31  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
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  7 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
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 22 69  1  0
 22 70  1  0
 24 71  1  0
 25 72  1  0
 25 73  1  0
 28 74  1  0
 31 75  1  0
M  END


  Mrv0541 05061306322D          

 31 30  0  0  0  0            999 V2000
    8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1894    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7605    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1894    7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8874    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4749    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9039    7.7783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4749    7.7783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4749    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0624    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
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 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
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 24 20  1  0  0  0  0
 24 23  1  0  0  0  0
 25 21  2  0  0  0  0
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 27 22  2  0  0  0  0
 28 23  2  0  0  0  0
 29 23  1  0  0  0  0
 30 24  1  0  0  0  0
 31 18  1  0  0  0  0
 31 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032521

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCOC(=O)CC(O)(CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H44O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-22(27)20-24(30,23(28)29)19-21(25)26/h30H,2-20H2,1H3,(H,25,26)(H,28,29)

> <INCHI_KEY>
REVZBRXEBPWDRA-UHFFFAOYSA-N

> <FORMULA>
C24H44O7

> <MOLECULAR_WEIGHT>
444.602

> <EXACT_MASS>
444.308703762

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
53.413704333539954

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-2-[2-(octadecyloxy)-2-oxoethyl]butanedioic acid

> <ALOGPS_LOGP>
4.95

> <JCHEM_LOGP>
6.371066928666667

> <ALOGPS_LOGS>
-6.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.211148864743463

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4105084702686934

> <JCHEM_PKA_STRONGEST_BASIC>
-4.185856760331263

> <JCHEM_POLAR_SURFACE_AREA>
121.13000000000001

> <JCHEM_REFRACTIVITY>
118.68059999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.81e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-2-[2-(octadecyloxy)-2-oxoethyl]butanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032521
     RDKit          3D
Stearyl citrate
 75 74  0  0  0  0  0  0  0  0999 V2000
    8.6593   -2.9873    1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1877   -2.6788   -0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1802   -1.1924   -0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2854   -0.4284    0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3568    1.0303    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5334    1.9383    0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0927    1.7712    1.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1588    1.8053   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3014    0.7217   -1.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3200    0.7971   -2.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9098    0.7269   -1.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6854   -0.5526   -0.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121   -0.6448   -0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0952    0.4580    0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017    0.5567    1.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6705    0.7350    0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0566   -0.3517   -0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4626   -0.0485   -1.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3975    0.0288   -0.1513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7332    0.2920   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0518    0.4542   -1.6064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6635    0.3610    0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0999    0.6025    0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1562    1.8214   -0.3264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6499   -0.5038   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5654   -1.7835    0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4834   -2.1871    0.9789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4516   -2.6267    0.1142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8508    0.7721    1.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4109    1.8630    1.8790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9509   -0.2266    2.5930 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3738   -3.8533    1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2073   -2.1460    1.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7813   -3.3229    1.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9493   -3.1263   -0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2251   -3.1199   -0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1859   -0.7496   -0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8104   -1.0838   -1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2687   -0.8112    0.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7286   -0.5230    1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3419    1.2584   -0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4624    1.3527    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0526    2.0956    1.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6854    2.9830    0.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7486    2.6406    1.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8220    0.8335    1.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0857    1.8710    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2982    2.8014   -0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3431    0.7386   -1.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1857   -0.2733   -0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4929    1.7062   -2.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847   -0.1108   -2.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1841    0.8092   -2.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6968    1.6478   -1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3177   -0.6223   -0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8476   -1.3811   -1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3244   -0.6694   -1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0319   -1.6423   -0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095    0.4386    1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1169    1.4596   -0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3646    1.4085    1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4983   -0.3810    1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6410    1.7422   -0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4835    0.8548    1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4081   -0.3226   -1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1446   -1.3096   -0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7028   -0.9083   -1.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3534    0.8573   -1.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5471   -0.5187    1.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3346    1.2395    1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9307    2.3751   -0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0723   -0.5800   -1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7254   -0.3077   -0.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4149   -3.3708   -0.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2240   -0.5027    3.2174 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
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 23 29  1  0
 29 30  2  0
 29 31  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  0
 12 56  1  0
 13 57  1  0
 13 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  0
 16 64  1  0
 17 65  1  0
 17 66  1  0
 18 67  1  0
 18 68  1  0
 22 69  1  0
 22 70  1  0
 24 71  1  0
 25 72  1  0
 25 73  1  0
 28 74  1  0
 31 75  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      15.813  10.669   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.146  11.439   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.814  11.439   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.147  10.669   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.481  11.439   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.815  10.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.148  11.439   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.482  10.669   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      27.816  11.439   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.149  10.669   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      30.483  11.439   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      31.817  10.669   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.151  11.439   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      34.484  10.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      35.818  11.439   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      37.152  10.669   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      38.485  11.439   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      45.154  12.209   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      42.486  10.669   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      45.154  13.749   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      41.153  11.439   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      44.590  10.106   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      43.820  11.439   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      46.487  14.519   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      43.820  14.519   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      41.153  12.979   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      43.820   8.772   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      46.130  10.106   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      43.050  12.773   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      39.819  10.669   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   31                                                       
CONECT   19   21   24                                                       
CONECT   20   22   24                                                       
CONECT   21   19   25   26                                                  
CONECT   22   20   27   31                                                  
CONECT   23   24   28   29                                                  
CONECT   24   19   20   23   30                                             
CONECT   25   21                                                            
CONECT   26   21                                                            
CONECT   27   22                                                            
CONECT   28   23                                                            
CONECT   29   23                                                            
CONECT   30   24                                                            
CONECT   31   18   22                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   60    0
END

COMPND    HMDB0032521
HETATM    1  C1  UNL     1       8.659  -2.987   1.228  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.188  -2.679  -0.171  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.180  -1.192  -0.452  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.285  -0.428   0.470  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.357   1.030   0.101  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.533   1.938   0.909  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.093   1.771   1.060  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.159   1.805  -0.086  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.301   0.722  -1.090  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.320   0.797  -2.216  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.910   0.727  -1.718  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.685  -0.553  -0.984  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.212  -0.645  -0.532  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.095   0.458   0.381  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.402   0.557   1.044  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.671   0.735   0.335  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.057  -0.352  -0.599  1.00  0.00           C  
HETATM   18  C18 UNL     1      -4.463  -0.048  -1.194  1.00  0.00           C  
HETATM   19  O1  UNL     1      -5.398   0.029  -0.151  1.00  0.00           O  
HETATM   20  C19 UNL     1      -6.733   0.292  -0.412  1.00  0.00           C  
HETATM   21  O2  UNL     1      -7.052   0.454  -1.606  1.00  0.00           O  
HETATM   22  C20 UNL     1      -7.663   0.361   0.707  1.00  0.00           C  
HETATM   23  C21 UNL     1      -9.100   0.602   0.358  1.00  0.00           C  
HETATM   24  O3  UNL     1      -9.156   1.821  -0.326  1.00  0.00           O  
HETATM   25  C22 UNL     1      -9.650  -0.504  -0.477  1.00  0.00           C  
HETATM   26  C23 UNL     1      -9.565  -1.784   0.232  1.00  0.00           C  
HETATM   27  O4  UNL     1     -10.483  -2.187   0.979  1.00  0.00           O  
HETATM   28  O5  UNL     1      -8.452  -2.627   0.114  1.00  0.00           O  
HETATM   29  C24 UNL     1      -9.851   0.772   1.647  1.00  0.00           C  
HETATM   30  O6  UNL     1     -10.411   1.863   1.879  1.00  0.00           O  
HETATM   31  O7  UNL     1      -9.951  -0.227   2.593  1.00  0.00           O  
HETATM   32  H1  UNL     1       9.374  -3.853   1.234  1.00  0.00           H  
HETATM   33  H2  UNL     1       9.207  -2.146   1.698  1.00  0.00           H  
HETATM   34  H3  UNL     1       7.781  -3.323   1.814  1.00  0.00           H  
HETATM   35  H4  UNL     1       8.949  -3.126  -0.864  1.00  0.00           H  
HETATM   36  H5  UNL     1       7.225  -3.120  -0.429  1.00  0.00           H  
HETATM   37  H6  UNL     1       9.186  -0.750  -0.429  1.00  0.00           H  
HETATM   38  H7  UNL     1       7.810  -1.084  -1.508  1.00  0.00           H  
HETATM   39  H8  UNL     1       6.269  -0.811   0.544  1.00  0.00           H  
HETATM   40  H9  UNL     1       7.729  -0.523   1.505  1.00  0.00           H  
HETATM   41  H10 UNL     1       7.342   1.258  -0.967  1.00  0.00           H  
HETATM   42  H11 UNL     1       8.462   1.353   0.360  1.00  0.00           H  
HETATM   43  H12 UNL     1       7.053   2.096   1.915  1.00  0.00           H  
HETATM   44  H13 UNL     1       6.685   2.983   0.445  1.00  0.00           H  
HETATM   45  H14 UNL     1       4.749   2.641   1.740  1.00  0.00           H  
HETATM   46  H15 UNL     1       4.822   0.833   1.649  1.00  0.00           H  
HETATM   47  H16 UNL     1       3.086   1.871   0.259  1.00  0.00           H  
HETATM   48  H17 UNL     1       4.298   2.801  -0.605  1.00  0.00           H  
HETATM   49  H18 UNL     1       5.343   0.739  -1.524  1.00  0.00           H  
HETATM   50  H19 UNL     1       4.186  -0.273  -0.563  1.00  0.00           H  
HETATM   51  H20 UNL     1       3.493   1.706  -2.824  1.00  0.00           H  
HETATM   52  H21 UNL     1       3.485  -0.111  -2.853  1.00  0.00           H  
HETATM   53  H22 UNL     1       1.184   0.809  -2.595  1.00  0.00           H  
HETATM   54  H23 UNL     1       1.697   1.648  -1.124  1.00  0.00           H  
HETATM   55  H24 UNL     1       2.318  -0.622  -0.073  1.00  0.00           H  
HETATM   56  H25 UNL     1       1.848  -1.381  -1.682  1.00  0.00           H  
HETATM   57  H26 UNL     1      -0.324  -0.669  -1.505  1.00  0.00           H  
HETATM   58  H27 UNL     1       0.032  -1.642  -0.065  1.00  0.00           H  
HETATM   59  H28 UNL     1       0.710   0.439   1.194  1.00  0.00           H  
HETATM   60  H29 UNL     1       0.117   1.460  -0.123  1.00  0.00           H  
HETATM   61  H30 UNL     1      -1.365   1.408   1.833  1.00  0.00           H  
HETATM   62  H31 UNL     1      -1.498  -0.381   1.720  1.00  0.00           H  
HETATM   63  H32 UNL     1      -2.641   1.742  -0.203  1.00  0.00           H  
HETATM   64  H33 UNL     1      -3.484   0.855   1.131  1.00  0.00           H  
HETATM   65  H34 UNL     1      -2.408  -0.323  -1.492  1.00  0.00           H  
HETATM   66  H35 UNL     1      -3.145  -1.310  -0.093  1.00  0.00           H  
HETATM   67  H36 UNL     1      -4.703  -0.908  -1.846  1.00  0.00           H  
HETATM   68  H37 UNL     1      -4.353   0.857  -1.791  1.00  0.00           H  
HETATM   69  H38 UNL     1      -7.547  -0.519   1.385  1.00  0.00           H  
HETATM   70  H39 UNL     1      -7.335   1.239   1.341  1.00  0.00           H  
HETATM   71  H40 UNL     1      -9.931   2.375  -0.030  1.00  0.00           H  
HETATM   72  H41 UNL     1      -9.072  -0.580  -1.415  1.00  0.00           H  
HETATM   73  H42 UNL     1     -10.725  -0.308  -0.763  1.00  0.00           H  
HETATM   74  H43 UNL     1      -8.415  -3.371  -0.571  1.00  0.00           H  
HETATM   75  H44 UNL     1      -9.224  -0.503   3.217  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   35   36
CONECT    3    4   37   38
CONECT    4    5   39   40
CONECT    5    6   41   42
CONECT    6    7   43   44
CONECT    7    8   45   46
CONECT    8    9   47   48
CONECT    9   10   49   50
CONECT   10   11   51   52
CONECT   11   12   53   54
CONECT   12   13   55   56
CONECT   13   14   57   58
CONECT   14   15   59   60
CONECT   15   16   61   62
CONECT   16   17   63   64
CONECT   17   18   65   66
CONECT   18   19   67   68
CONECT   19   20
CONECT   20   21   21   22
CONECT   22   23   69   70
CONECT   23   24   25   29
CONECT   24   71
CONECT   25   26   72   73
CONECT   26   27   27   28
CONECT   28   74
CONECT   29   30   30   31
CONECT   31   75
END

HMDB0032521
     RDKit          3D
Stearyl citrate
 75 74  0  0  0  0  0  0  0  0999 V2000
    8.6593   -2.9873    1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1877   -2.6788   -0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1802   -1.1924   -0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2854   -0.4284    0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3568    1.0303    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5334    1.9383    0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0927    1.7712    1.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1588    1.8053   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3014    0.7217   -1.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3200    0.7971   -2.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9098    0.7269   -1.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6854   -0.5526   -0.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121   -0.6448   -0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0952    0.4580    0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017    0.5567    1.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6705    0.7350    0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0566   -0.3517   -0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4626   -0.0485   -1.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3975    0.0288   -0.1513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7332    0.2920   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0518    0.4542   -1.6064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6635    0.3610    0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0999    0.6025    0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1562    1.8214   -0.3264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6499   -0.5038   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5654   -1.7835    0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4834   -2.1871    0.9789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4516   -2.6267    0.1142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8508    0.7721    1.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4109    1.8630    1.8790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9509   -0.2266    2.5930 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3738   -3.8533    1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2073   -2.1460    1.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7813   -3.3229    1.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9493   -3.1263   -0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2251   -3.1199   -0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1859   -0.7496   -0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8104   -1.0838   -1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2687   -0.8112    0.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7286   -0.5230    1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3419    1.2584   -0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4624    1.3527    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0526    2.0956    1.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6854    2.9830    0.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7486    2.6406    1.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8220    0.8335    1.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0857    1.8710    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2982    2.8014   -0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3431    0.7386   -1.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1857   -0.2733   -0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4929    1.7062   -2.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847   -0.1108   -2.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1841    0.8092   -2.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6968    1.6478   -1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3177   -0.6223   -0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8476   -1.3811   -1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3244   -0.6694   -1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0319   -1.6423   -0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095    0.4386    1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1169    1.4596   -0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3646    1.4085    1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4983   -0.3810    1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6410    1.7422   -0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4835    0.8548    1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4081   -0.3226   -1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1446   -1.3096   -0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7028   -0.9083   -1.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3534    0.8573   -1.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5471   -0.5187    1.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3346    1.2395    1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9307    2.3751   -0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0723   -0.5800   -1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7254   -0.3077   -0.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4149   -3.3708   -0.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2240   -0.5027    3.2174 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
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 23 29  1  0
 29 30  2  0
 29 31  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  0
 12 56  1  0
 13 57  1  0
 13 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  0
 16 64  1  0
 17 65  1  0
 17 66  1  0
 18 67  1  0
 18 68  1  0
 22 69  1  0
 22 70  1  0
 24 71  1  0
 25 72  1  0
 25 73  1  0
 28 74  1  0
 31 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Stearyl citric acid	Generator
Citric acid, octadecyl ester	HMDB
Octadecyl 2-hydroxy-1,2,3-propanetricarboxylate	HMDB
Octadecyl citrate	HMDB
2-Hydroxy-2-[2-(octadecyloxy)-2-oxoethyl]butanedioate	HMDB

Chemical Formula

C₂₄H₄₄O₇

Average Molecular Weight

444.602

Monoisotopic Molecular Weight

444.308703762

IUPAC Name

2-hydroxy-2-[2-(octadecyloxy)-2-oxoethyl]butanedioic acid

Traditional Name

2-hydroxy-2-[2-(octadecyloxy)-2-oxoethyl]butanedioic acid

CAS Registry Number

1337-33-3

SMILES

CCCCCCCCCCCCCCCCCCOC(=O)CC(O)(CC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C24H44O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-22(27)20-24(30,23(28)29)19-21(25)26/h30H,2-20H2,1H3,(H,25,26)(H,28,29)

InChI Key

REVZBRXEBPWDRA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Hydroxy acid
Alpha-hydroxy acid
Tertiary alcohol
Carboxylic acid ester
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	585.00 to 586.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	0.026 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	8.598 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00028 g/L	ALOGPS
logP	4.95	ALOGPS
logP	6.37	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	3.41	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	121.13 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	118.68 m³·mol⁻¹	ChemAxon
Polarizability	53.41 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	213.553	31661259
DarkChem	[M-H]-	209.685	31661259
DeepCCS	[M+H]+	214.383	30932474
DeepCCS	[M-H]-	210.931	30932474
DeepCCS	[M-2H]-	245.504	30932474
DeepCCS	[M+Na]+	222.13	30932474
AllCCS	[M+H]+	218.6	32859911
AllCCS	[M+H-H2O]+	216.8	32859911
AllCCS	[M+NH4]+	220.2	32859911
AllCCS	[M+Na]+	220.7	32859911
AllCCS	[M-H]-	211.1	32859911
AllCCS	[M+Na-2H]-	213.2	32859911
AllCCS	[M+HCOO]-	215.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Stearyl citrate	CCCCCCCCCCCCCCCCCCOC(=O)CC(O)(CC(O)=O)C(O)=O	4903.8	Standard polar	33892256
Stearyl citrate	CCCCCCCCCCCCCCCCCCOC(=O)CC(O)(CC(O)=O)C(O)=O	2888.0	Standard non polar	33892256
Stearyl citrate	CCCCCCCCCCCCCCCCCCOC(=O)CC(O)(CC(O)=O)C(O)=O	3333.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Stearyl citrate,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCOC(=O)CC(CC(=O)O)(O[Si](C)(C)C)C(=O)O	3339.9	Semi standard non polar	33892256
Stearyl citrate,1TMS,isomer #2	CCCCCCCCCCCCCCCCCCOC(=O)CC(O)(CC(=O)O[Si](C)(C)C)C(=O)O	3346.7	Semi standard non polar	33892256
Stearyl citrate,1TMS,isomer #3	CCCCCCCCCCCCCCCCCCOC(=O)CC(O)(CC(=O)O)C(=O)O[Si](C)(C)C	3342.1	Semi standard non polar	33892256
Stearyl citrate,2TMS,isomer #1	CCCCCCCCCCCCCCCCCCOC(=O)CC(CC(=O)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)O	3307.0	Semi standard non polar	33892256
Stearyl citrate,2TMS,isomer #2	CCCCCCCCCCCCCCCCCCOC(=O)CC(CC(=O)O)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3294.6	Semi standard non polar	33892256
Stearyl citrate,2TMS,isomer #3	CCCCCCCCCCCCCCCCCCOC(=O)CC(O)(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3347.3	Semi standard non polar	33892256
Stearyl citrate,3TMS,isomer #1	CCCCCCCCCCCCCCCCCCOC(=O)CC(CC(=O)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3375.1	Semi standard non polar	33892256
Stearyl citrate,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCOC(=O)CC(CC(=O)O)(O[Si](C)(C)C(C)(C)C)C(=O)O	3570.7	Semi standard non polar	33892256
Stearyl citrate,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCOC(=O)CC(O)(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3600.2	Semi standard non polar	33892256
Stearyl citrate,1TBDMS,isomer #3	CCCCCCCCCCCCCCCCCCOC(=O)CC(O)(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3615.6	Semi standard non polar	33892256
Stearyl citrate,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCOC(=O)CC(CC(=O)O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(=O)O	3820.2	Semi standard non polar	33892256
Stearyl citrate,2TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCOC(=O)CC(CC(=O)O)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3801.8	Semi standard non polar	33892256
Stearyl citrate,2TBDMS,isomer #3	CCCCCCCCCCCCCCCCCCOC(=O)CC(O)(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3852.0	Semi standard non polar	33892256
Stearyl citrate,3TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCOC(=O)CC(CC(=O)O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4077.2	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 - Stearyl citrate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f7k-5974100000-11ec02acd5a3757d37c1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stearyl citrate GC-MS (3 TMS) - 70eV, Positive	splash10-0002-9368088000-1741d235848a03b848a0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stearyl citrate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Stearyl citrate 10V, Positive-QTOF	splash10-00nb-0629600000-b94224e491b75d7c1fd9	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stearyl citrate 20V, Positive-QTOF	splash10-0j4i-4559000000-7e4c25499dc2b5679828	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stearyl citrate 40V, Positive-QTOF	splash10-0f76-6951000000-e2699d0601c44ad1d01d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stearyl citrate 10V, Negative-QTOF	splash10-001s-3916200000-4e68a9f374e7bd264ff2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stearyl citrate 20V, Negative-QTOF	splash10-052b-4915000000-57bb5dd82c08ab5284f0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stearyl citrate 40V, Negative-QTOF	splash10-0a4i-9631000000-b2e8479aea882ba9ff12	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stearyl citrate 10V, Positive-QTOF	splash10-0002-0311900000-2402f7bc6e9a6ccafb0e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stearyl citrate 20V, Positive-QTOF	splash10-01xt-2779700000-f020183acf51035a1d3f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stearyl citrate 40V, Positive-QTOF	splash10-000w-9300000000-3df2dc14fd09f2706515	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stearyl citrate 10V, Negative-QTOF	splash10-004i-0700900000-d9f67f8fe7ff72c62fb0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stearyl citrate 20V, Negative-QTOF	splash10-002r-7901000000-3b1f6674f6e6986b606f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stearyl citrate 40V, Negative-QTOF	splash10-0a4i-9812000000-3c49f09e682cfcb5913b	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB010326

KNApSAcK ID

Not Available

Chemspider ID

9786768

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11612014

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1284411

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). EAFUS: Everything Added to Food in the United States.. .

Showing metabocard for Stearyl citrate (HMDB0032521)

MOL for HMDB0032521 (Stearyl citrate)

3D MOL for HMDB0032521 (Stearyl citrate)

3D SDF for HMDB0032521 (Stearyl citrate)

3D-SDF for HMDB0032521 (Stearyl citrate)

PDB for HMDB0032521 (Stearyl citrate)

3D PDB for HMDB0032521 (Stearyl citrate)

SMILES for HMDB0032521 (Stearyl citrate)

INCHI for HMDB0032521 (Stearyl citrate)

Structure for HMDB0032521 (Stearyl citrate)

3D Structure for HMDB0032521 (Stearyl citrate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra