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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:56:56 UTC

Update Date

2022-03-07 02:55:03 UTC

HMDB ID

HMDB0036774

Secondary Accession Numbers

HMDB36774

Metabolite Identification

Common Name

Sebiferic acid

Description

Sebiferic acid, also known as sebiferate, belongs to the class of organic compounds known as steroid acids. Steroid acids are compounds containing a carboxyl group attached to a steroid backbone. Sebiferic acid is a weakly acidic compound (based on its pKa).

Structure

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


  Mrv0541 05061309202D          

 32 35  0  0  0  0            999 V2000
    7.4767    1.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1125    2.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695   -1.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3991   -2.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2953   -2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7516   -1.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071   -0.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2417   -1.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2466   -2.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9560   -1.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9197   -0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0883   -0.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9257    0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0832   -3.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4430   -0.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3559   -2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7977   -0.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2164    0.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6720    1.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3890   -2.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4266    0.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0984   -1.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6453    0.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5272   -1.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9459   -0.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212   -4.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179   -2.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6553   -0.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5171   -0.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2265   -0.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3486   -4.9371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4318   -4.0052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 15 11  1  0  0  0  0
 16 14  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19  1  2  0  0  0  0
 19  2  1  0  0  0  0
 20  3  2  0  0  0  0
 20  4  1  0  0  0  0
 21 11  1  0  0  0  0
 21 19  1  0  0  0  0
 22 12  1  0  0  0  0
 22 20  1  0  0  0  0
 23 13  1  0  0  0  0
 23 21  1  0  0  0  0
 24  9  1  0  0  0  0
 25 10  1  0  0  0  0
 26 14  1  0  0  0  0
 27  5  1  0  0  0  0
 27 16  1  0  0  0  0
 27 22  1  0  0  0  0
 27 24  1  0  0  0  0
 28  6  1  0  0  0  0
 28 15  1  0  0  0  0
 28 23  1  0  0  0  0
 28 25  1  0  0  0  0
 29  7  1  0  0  0  0
 29 17  1  0  0  0  0
 29 24  1  0  0  0  0
 30  8  1  0  0  0  0
 30 18  1  0  0  0  0
 30 25  1  0  0  0  0
 30 29  1  0  0  0  0
 31 26  2  0  0  0  0
 32 26  1  0  0  0  0
M  END

HMDB0036774
     RDKit          3D
Sebiferic acid
 80 83  0  0  0  0  0  0  0  0999 V2000
    5.5882   -3.0624   -0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3977   -1.8267   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4485   -0.8153   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1332   -1.4634    0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3623   -0.8738    1.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0402   -0.1691    2.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166    0.4972    0.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623    1.7892    0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3579   -0.3941   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3998   -1.0679   -1.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6077    0.0452   -1.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542    0.8246   -0.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8957    2.2990   -1.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2692    0.7937    0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3895    0.0816    1.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0228    0.6091    1.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5285    0.9402    0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0259    0.5663    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6777    1.1452   -1.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6108    1.3263    1.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0172    1.3726    1.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9789    1.9926    0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6914    3.0798    0.0876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2011    1.3530    0.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.8996   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1110   -1.8044    1.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3384   -2.8835    1.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9077   -1.6875    2.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3798   -1.4020   -1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9640   -0.9883   -1.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137    0.4953   -1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9848    1.1000   -2.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5087   -3.3364   -1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   -3.8552   -0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1388   -1.0830   -1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0950    0.2099   -0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0963   -0.8372    0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4799   -2.3658    0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5292   -1.6634    2.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2261   -0.2161    1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1195    0.5924    2.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3442   -0.9339    2.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598    2.1043   -0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9852    2.5316    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5021    1.6237    1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0964    0.1553   -0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0306   -1.4862   -1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8552   -1.8792   -0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4117    0.7263   -2.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0643   -0.2692   -2.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4269    2.9054   -0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0766    2.7991   -1.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5561    2.4037   -2.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1873    1.8671    0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4825   -1.0095    1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7521    0.3846    2.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0622    1.5549    2.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5962   -0.1273    2.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5798    2.0809    0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6025    2.2199   -1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7846    0.9080   -1.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3991    0.5926   -2.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0049    1.2779    2.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3920    2.4393    0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4843    0.5106    2.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0772    2.1477    2.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0367    1.9324    0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2794   -1.0601   -0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093   -3.5355    2.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7077   -3.2665    0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9775   -1.7672    2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7711   -2.5668    3.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7008   -0.7915    2.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.2266   -2.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4339   -2.5083   -1.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5358   -1.3501   -2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4519   -1.5942   -0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5791    1.9942   -2.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588    0.3731   -3.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0254    1.4211   -2.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
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 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 18 25  1  0
 25 26  1  0
 26 27  2  3
 26 28  1  0
 25 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  9  4  1  0
 31 12  1  0
 14  7  1  0
 31 17  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
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  4 38  1  0
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 19 60  1  0
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 24 67  1  0
 25 68  1  0
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 28 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 32 78  1  0
 32 79  1  0
 32 80  1  0
M  END


  Mrv0541 05061309202D          

 32 35  0  0  0  0            999 V2000
    7.4767    1.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1125    2.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695   -1.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3991   -2.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2953   -2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7516   -1.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071   -0.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2417   -1.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2466   -2.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9560   -1.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9197   -0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0883   -0.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4266    0.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0984   -1.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6453    0.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5272   -1.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9459   -0.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2265   -0.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3486   -4.9371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4318   -4.0052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 15 11  1  0  0  0  0
 16 14  1  0  0  0  0
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 19  1  2  0  0  0  0
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 20  4  1  0  0  0  0
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 23 13  1  0  0  0  0
 23 21  1  0  0  0  0
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 25 10  1  0  0  0  0
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 27  5  1  0  0  0  0
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 28  6  1  0  0  0  0
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 29  7  1  0  0  0  0
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 29 24  1  0  0  0  0
 30  8  1  0  0  0  0
 30 18  1  0  0  0  0
 30 25  1  0  0  0  0
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 31 26  2  0  0  0  0
 32 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036774

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=C)C1CCC2(C)C1CCC1(C)C2CCC2C(C)(CCC(O)=O)C(CCC12C)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O2/c1-19(2)21-11-15-28(6)23(21)13-18-30(8)25(28)10-9-24-27(5,16-14-26(31)32)22(20(3)4)12-17-29(24,30)7/h21-25H,1,3,9-18H2,2,4-8H3,(H,31,32)

> <INCHI_KEY>
STWHPCOPDBFRNW-UHFFFAOYSA-N

> <FORMULA>
C30H48O2

> <MOLECULAR_WEIGHT>
440.7009

> <EXACT_MASS>
440.36543078

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
54.3095573850882

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[1,2,6,11-tetramethyl-5,14-bis(prop-1-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-6-yl]propanoic acid

> <ALOGPS_LOGP>
6.83

> <JCHEM_LOGP>
7.6192174196666675

> <ALOGPS_LOGS>
-6.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.79525314456489

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
132.76379999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.95e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[1,2,6,11-tetramethyl-5,14-bis(prop-1-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-6-yl]propanoic acid

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0036774
     RDKit          3D
Sebiferic acid
 80 83  0  0  0  0  0  0  0  0999 V2000
    5.5882   -3.0624   -0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3977   -1.8267   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4485   -0.8153   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1332   -1.4634    0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3623   -0.8738    1.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0402   -0.1691    2.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166    0.4972    0.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623    1.7892    0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3579   -0.3941   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3998   -1.0679   -1.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6077    0.0452   -1.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542    0.8246   -0.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8957    2.2990   -1.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2692    0.7937    0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3895    0.0816    1.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0228    0.6091    1.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5285    0.9402    0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0259    0.5663    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6777    1.1452   -1.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6108    1.3263    1.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0172    1.3726    1.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9789    1.9926    0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6914    3.0798    0.0876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2011    1.3530    0.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.8996   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1110   -1.8044    1.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3384   -2.8835    1.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9077   -1.6875    2.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3798   -1.4020   -1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9640   -0.9883   -1.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137    0.4953   -1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9848    1.1000   -2.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5087   -3.3364   -1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   -3.8552   -0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1388   -1.0830   -1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0950    0.2099   -0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0963   -0.8372    0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4799   -2.3658    0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5292   -1.6634    2.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2261   -0.2161    1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1195    0.5924    2.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3442   -0.9339    2.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598    2.1043   -0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9852    2.5316    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5021    1.6237    1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0964    0.1553   -0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0306   -1.4862   -1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8552   -1.8792   -0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4117    0.7263   -2.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0643   -0.2692   -2.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4269    2.9054   -0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0766    2.7991   -1.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5561    2.4037   -2.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1873    1.8671    0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4825   -1.0095    1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7521    0.3846    2.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0622    1.5549    2.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5962   -0.1273    2.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5798    2.0809    0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6025    2.2199   -1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7846    0.9080   -1.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3991    0.5926   -2.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0049    1.2779    2.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3920    2.4393    0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4843    0.5106    2.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0772    2.1477    2.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0367    1.9324    0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2794   -1.0601   -0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093   -3.5355    2.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7077   -3.2665    0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9775   -1.7672    2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7711   -2.5668    3.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7008   -0.7915    2.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.2266   -2.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4339   -2.5083   -1.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5358   -1.3501   -2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4519   -1.5942   -0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5791    1.9942   -2.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588    0.3731   -3.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0254    1.4211   -2.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 18 25  1  0
 25 26  1  0
 26 27  2  3
 26 28  1  0
 25 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  9  4  1  0
 31 12  1  0
 14  7  1  0
 31 17  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 19 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 24 67  1  0
 25 68  1  0
 27 69  1  0
 27 70  1  0
 28 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 32 78  1  0
 32 79  1  0
 32 80  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      13.957   3.014   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.410   3.807   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.250  -3.253   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.612  -5.546   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.285  -5.166   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.736  -2.358   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.547  -0.108   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.918  -2.443   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.927  -3.941   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.251  -3.155   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.917  -0.030   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.898  -1.680   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.195   1.465   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.755  -6.595   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.027  -1.287   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.264  -5.141   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.222  -0.894   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.871   0.679   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.454   2.675   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.593  -4.006   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.996   1.205   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.917  -3.220   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.538   0.711   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.584  -3.188   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.232  -1.615   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.760  -7.762   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.260  -3.974   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.557  -0.829   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.565  -1.648   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.889  -0.861   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.251  -9.216   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       8.273  -7.476   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   19                                                            
CONECT    3   20                                                            
CONECT    4   20                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7   29                                                            
CONECT    8   30                                                            
CONECT    9   10   24                                                       
CONECT   10    9   25                                                       
CONECT   11   15   21                                                       
CONECT   12   17   22                                                       
CONECT   13   18   23                                                       
CONECT   14   16   26                                                       
CONECT   15   11   28                                                       
CONECT   16   14   27                                                       
CONECT   17   12   29                                                       
CONECT   18   13   30                                                       
CONECT   19    1    2   21                                                  
CONECT   20    3    4   22                                                  
CONECT   21   11   19   23                                                  
CONECT   22   12   20   27                                                  
CONECT   23   13   21   28                                                  
CONECT   24    9   27   29                                                  
CONECT   25   10   28   30                                                  
CONECT   26   14   31   32                                                  
CONECT   27    5   16   22   24                                             
CONECT   28    6   15   23   25                                             
CONECT   29    7   17   24   30                                             
CONECT   30    8   18   25   29                                             
CONECT   31   26                                                            
CONECT   32   26                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0036774
HETATM    1  C1  UNL     1       5.588  -3.062  -0.579  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.398  -1.827  -0.168  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.448  -0.815  -0.367  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.133  -1.463   0.490  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.362  -0.874   1.856  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.040  -0.169   2.089  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.717   0.497   0.764  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.562   1.789   0.824  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.358  -0.394  -0.214  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.400  -1.068  -1.165  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.608   0.045  -1.778  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.754   0.825  -0.794  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.896   2.299  -1.273  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.269   0.794   0.588  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.390   0.082   1.572  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.023   0.609   1.469  1.00  0.00           C  
HETATM   17  C17 UNL     1      -1.528   0.940   0.125  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.026   0.566   0.102  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.678   1.145  -1.175  1.00  0.00           C  
HETATM   20  C20 UNL     1      -3.611   1.326   1.213  1.00  0.00           C  
HETATM   21  C21 UNL     1      -5.017   1.373   1.578  1.00  0.00           C  
HETATM   22  C22 UNL     1      -5.979   1.993   0.629  1.00  0.00           C  
HETATM   23  O1  UNL     1      -5.691   3.080   0.088  1.00  0.00           O  
HETATM   24  O2  UNL     1      -7.201   1.353   0.350  1.00  0.00           O  
HETATM   25  C23 UNL     1      -3.215  -0.900  -0.019  1.00  0.00           C  
HETATM   26  C24 UNL     1      -3.111  -1.804   1.116  1.00  0.00           C  
HETATM   27  C25 UNL     1      -2.338  -2.883   1.118  1.00  0.00           C  
HETATM   28  C26 UNL     1      -3.908  -1.687   2.396  1.00  0.00           C  
HETATM   29  C27 UNL     1      -2.380  -1.402  -1.208  1.00  0.00           C  
HETATM   30  C28 UNL     1      -0.964  -0.988  -1.200  1.00  0.00           C  
HETATM   31  C29 UNL     1      -0.714   0.495  -1.008  1.00  0.00           C  
HETATM   32  C30 UNL     1      -0.985   1.100  -2.360  1.00  0.00           C  
HETATM   33  H1  UNL     1       6.509  -3.336  -1.059  1.00  0.00           H  
HETATM   34  H2  UNL     1       4.841  -3.855  -0.458  1.00  0.00           H  
HETATM   35  H3  UNL     1       7.139  -1.083  -1.210  1.00  0.00           H  
HETATM   36  H4  UNL     1       6.095   0.210  -0.470  1.00  0.00           H  
HETATM   37  H5  UNL     1       7.096  -0.837   0.556  1.00  0.00           H  
HETATM   38  H6  UNL     1       3.480  -2.366   0.645  1.00  0.00           H  
HETATM   39  H7  UNL     1       4.529  -1.663   2.617  1.00  0.00           H  
HETATM   40  H8  UNL     1       5.226  -0.216   1.878  1.00  0.00           H  
HETATM   41  H9  UNL     1       3.120   0.592   2.899  1.00  0.00           H  
HETATM   42  H10 UNL     1       2.344  -0.934   2.406  1.00  0.00           H  
HETATM   43  H11 UNL     1       3.860   2.104  -0.187  1.00  0.00           H  
HETATM   44  H12 UNL     1       2.985   2.532   1.388  1.00  0.00           H  
HETATM   45  H13 UNL     1       4.502   1.624   1.391  1.00  0.00           H  
HETATM   46  H14 UNL     1       4.096   0.155  -0.869  1.00  0.00           H  
HETATM   47  H15 UNL     1       3.031  -1.486  -1.983  1.00  0.00           H  
HETATM   48  H16 UNL     1       1.855  -1.879  -0.711  1.00  0.00           H  
HETATM   49  H17 UNL     1       2.412   0.726  -2.213  1.00  0.00           H  
HETATM   50  H18 UNL     1       1.064  -0.269  -2.688  1.00  0.00           H  
HETATM   51  H19 UNL     1       1.427   2.905  -0.474  1.00  0.00           H  
HETATM   52  H20 UNL     1      -0.077   2.799  -1.340  1.00  0.00           H  
HETATM   53  H21 UNL     1       1.556   2.404  -2.133  1.00  0.00           H  
HETATM   54  H22 UNL     1       1.187   1.867   0.994  1.00  0.00           H  
HETATM   55  H23 UNL     1       0.483  -1.010   1.605  1.00  0.00           H  
HETATM   56  H24 UNL     1       0.752   0.385   2.604  1.00  0.00           H  
HETATM   57  H25 UNL     1      -1.062   1.555   2.106  1.00  0.00           H  
HETATM   58  H26 UNL     1      -1.596  -0.127   2.060  1.00  0.00           H  
HETATM   59  H27 UNL     1      -1.580   2.081   0.043  1.00  0.00           H  
HETATM   60  H28 UNL     1      -3.603   2.220  -1.241  1.00  0.00           H  
HETATM   61  H29 UNL     1      -4.785   0.908  -1.141  1.00  0.00           H  
HETATM   62  H30 UNL     1      -3.399   0.593  -2.082  1.00  0.00           H  
HETATM   63  H31 UNL     1      -3.005   1.278   2.165  1.00  0.00           H  
HETATM   64  H32 UNL     1      -3.392   2.439   0.921  1.00  0.00           H  
HETATM   65  H33 UNL     1      -5.484   0.511   2.096  1.00  0.00           H  
HETATM   66  H34 UNL     1      -5.077   2.148   2.452  1.00  0.00           H  
HETATM   67  H35 UNL     1      -8.037   1.932   0.506  1.00  0.00           H  
HETATM   68  H36 UNL     1      -4.279  -1.060  -0.401  1.00  0.00           H  
HETATM   69  H37 UNL     1      -2.309  -3.536   2.035  1.00  0.00           H  
HETATM   70  H38 UNL     1      -1.708  -3.267   0.355  1.00  0.00           H  
HETATM   71  H39 UNL     1      -4.978  -1.767   2.084  1.00  0.00           H  
HETATM   72  H40 UNL     1      -3.771  -2.567   3.065  1.00  0.00           H  
HETATM   73  H41 UNL     1      -3.701  -0.792   2.960  1.00  0.00           H  
HETATM   74  H42 UNL     1      -2.917  -1.227  -2.171  1.00  0.00           H  
HETATM   75  H43 UNL     1      -2.434  -2.508  -1.138  1.00  0.00           H  
HETATM   76  H44 UNL     1      -0.536  -1.350  -2.170  1.00  0.00           H  
HETATM   77  H45 UNL     1      -0.452  -1.594  -0.438  1.00  0.00           H  
HETATM   78  H46 UNL     1      -1.579   1.994  -2.406  1.00  0.00           H  
HETATM   79  H47 UNL     1      -1.359   0.373  -3.124  1.00  0.00           H  
HETATM   80  H48 UNL     1      -0.025   1.421  -2.897  1.00  0.00           H  
CONECT    1    2    2   33   34
CONECT    2    3    4
CONECT    3   35   36   37
CONECT    4    5    9   38
CONECT    5    6   39   40
CONECT    6    7   41   42
CONECT    7    8    9   14
CONECT    8   43   44   45
CONECT    9   10   46
CONECT   10   11   47   48
CONECT   11   12   49   50
CONECT   12   13   14   31
CONECT   13   51   52   53
CONECT   14   15   54
CONECT   15   16   55   56
CONECT   16   17   57   58
CONECT   17   18   31   59
CONECT   18   19   20   25
CONECT   19   60   61   62
CONECT   20   21   63   64
CONECT   21   22   65   66
CONECT   22   23   23   24
CONECT   24   67
CONECT   25   26   29   68
CONECT   26   27   27   28
CONECT   27   69   70
CONECT   28   71   72   73
CONECT   29   30   74   75
CONECT   30   31   76   77
CONECT   31   32
CONECT   32   78   79   80
END

HMDB0036774
     RDKit          3D
Sebiferic acid
 80 83  0  0  0  0  0  0  0  0999 V2000
    5.5882   -3.0624   -0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3977   -1.8267   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4485   -0.8153   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1332   -1.4634    0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3623   -0.8738    1.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0402   -0.1691    2.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166    0.4972    0.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623    1.7892    0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3579   -0.3941   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3998   -1.0679   -1.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6077    0.0452   -1.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542    0.8246   -0.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8957    2.2990   -1.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2692    0.7937    0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3895    0.0816    1.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0228    0.6091    1.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5285    0.9402    0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0259    0.5663    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6777    1.1452   -1.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6108    1.3263    1.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0172    1.3726    1.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9789    1.9926    0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6914    3.0798    0.0876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2011    1.3530    0.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.8996   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1110   -1.8044    1.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3384   -2.8835    1.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9077   -1.6875    2.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3798   -1.4020   -1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9640   -0.9883   -1.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137    0.4953   -1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9848    1.1000   -2.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5087   -3.3364   -1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   -3.8552   -0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1388   -1.0830   -1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0950    0.2099   -0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0963   -0.8372    0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4799   -2.3658    0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5292   -1.6634    2.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2261   -0.2161    1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1195    0.5924    2.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3442   -0.9339    2.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598    2.1043   -0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9852    2.5316    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5021    1.6237    1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0964    0.1553   -0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0306   -1.4862   -1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8552   -1.8792   -0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4117    0.7263   -2.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0643   -0.2692   -2.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4269    2.9054   -0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0766    2.7991   -1.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5561    2.4037   -2.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1873    1.8671    0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4825   -1.0095    1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7521    0.3846    2.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0622    1.5549    2.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5962   -0.1273    2.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5798    2.0809    0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6025    2.2199   -1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7846    0.9080   -1.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3991    0.5926   -2.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0049    1.2779    2.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3920    2.4393    0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4843    0.5106    2.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0772    2.1477    2.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0367    1.9324    0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2794   -1.0601   -0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093   -3.5355    2.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7077   -3.2665    0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9775   -1.7672    2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7711   -2.5668    3.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7008   -0.7915    2.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.2266   -2.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4339   -2.5083   -1.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5358   -1.3501   -2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4519   -1.5942   -0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5791    1.9942   -2.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588    0.3731   -3.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0254    1.4211   -2.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 18 25  1  0
 25 26  1  0
 26 27  2  3
 26 28  1  0
 25 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  9  4  1  0
 31 12  1  0
 14  7  1  0
 31 17  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 19 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 24 67  1  0
 25 68  1  0
 27 69  1  0
 27 70  1  0
 28 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 32 78  1  0
 32 79  1  0
 32 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Sebiferate	Generator
3-[1,2,6,11-Tetramethyl-5,14-bis(prop-1-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-6-yl]propanoate	Generator

Chemical Formula

C₃₀H₄₈O₂

Average Molecular Weight

440.7009

Monoisotopic Molecular Weight

440.36543078

IUPAC Name

3-[1,2,6,11-tetramethyl-5,14-bis(prop-1-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-6-yl]propanoic acid

Traditional Name

3-[1,2,6,11-tetramethyl-5,14-bis(prop-1-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-6-yl]propanoic acid

CAS Registry Number

52809-09-3

SMILES

CC(=C)C1CCC2(C)C1CCC1(C)C2CCC2C(C)(CCC(O)=O)C(CCC12C)C(C)=C

InChI Identifier

InChI=1S/C30H48O2/c1-19(2)21-11-15-28(6)23(21)13-18-30(8)25(28)10-9-24-27(5,16-14-26(31)32)22(20(3)4)12-17-29(24,30)7/h21-25H,1,3,9-18H2,2,4-8H3,(H,31,32)

InChI Key

STWHPCOPDBFRNW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid acids. Steroid acids are compounds containing a carboxyl group attached to a steroid backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid acids

Direct Parent

Steroid acids

Alternative Parents

Substituents

Steroid acid
Diterpenoid
Carbocyclic fatty acid
Fatty acyl
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0036774)
Cell membrane (HMDB: HMDB0036774)

Biofluid or Excreta

Urine (HMDB: HMDB0036774)

Tissue substructure

Hepatic tissue (HMDB: HMDB0036774)

Cellular substructure

Extracellular (HMDB: HMDB0036774)
Membrane (HMDB: HMDB0036774)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036774)

Source

Endogenous

Endogenous (HMDB: HMDB0036774)

Animal

Animal (HMDB: HMDB0036774)

Exogenous

Food

Food (HMDB: HMDB0036774)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036774)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036774)

Cellular process

Cell signaling (HMDB: HMDB0036774)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036774)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036774)

Nutrient

Nutrient (HMDB: HMDB0036774)

Molecular messenger

Signaling molecule (HMDB: HMDB0036774)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036774)

Emulsifier (HMDB: HMDB0036774)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	178 - 180 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0002 g/L	ALOGPS
logP	6.83	ALOGPS
logP	7.62	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	132.76 m³·mol⁻¹	ChemAxon
Polarizability	54.31 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	201.078	31661259
DarkChem	[M-H]-	196.076	31661259
DeepCCS	[M-2H]-	238.444	30932474
DeepCCS	[M+Na]+	213.671	30932474
AllCCS	[M+H]+	214.5	32859911
AllCCS	[M+H-H2O]+	212.7	32859911
AllCCS	[M+NH4]+	216.2	32859911
AllCCS	[M+Na]+	216.6	32859911
AllCCS	[M-H]-	217.7	32859911
AllCCS	[M+Na-2H]-	219.4	32859911
AllCCS	[M+HCOO]-	221.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sebiferic acid	CC(=C)C1CCC2(C)C1CCC1(C)C2CCC2C(C)(CCC(O)=O)C(CCC12C)C(C)=C	3330.4	Standard polar	33892256
Sebiferic acid	CC(=C)C1CCC2(C)C1CCC1(C)C2CCC2C(C)(CCC(O)=O)C(CCC12C)C(C)=C	3247.7	Standard non polar	33892256
Sebiferic acid	CC(=C)C1CCC2(C)C1CCC1(C)C2CCC2C(C)(CCC(O)=O)C(CCC12C)C(C)=C	3347.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sebiferic acid,1TMS,isomer #1	C=C(C)C1CCC2(C)C1CCC1(C)C2CCC2C(C)(CCC(=O)O[Si](C)(C)C)C(C(=C)C)CCC21C	3403.4	Semi standard non polar	33892256
Sebiferic acid,1TBDMS,isomer #1	C=C(C)C1CCC2(C)C1CCC1(C)C2CCC2C(C)(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C(=C)C)CCC21C	3661.6	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 - Sebiferic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-01t9-0125900000-5a73b2d3d9d5ec2c3a0f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sebiferic acid GC-MS (1 TMS) - 70eV, Positive	splash10-0002-1101900000-fa4ba7a226110589b12e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sebiferic acid 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 - Sebiferic acid 10V, Positive-QTOF	splash10-00di-0003900000-ec5e79b795699a2e4bda	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sebiferic acid 20V, Positive-QTOF	splash10-007n-0009300000-a6cdb2b31b88b2c862f8	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sebiferic acid 40V, Positive-QTOF	splash10-00pr-2549300000-025792f19dbd437cda88	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sebiferic acid 10V, Positive-QTOF	splash10-00di-0003900000-ec5e79b795699a2e4bda	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sebiferic acid 20V, Positive-QTOF	splash10-007n-0009300000-a6cdb2b31b88b2c862f8	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sebiferic acid 40V, Positive-QTOF	splash10-00pr-2549300000-025792f19dbd437cda88	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sebiferic acid 10V, Negative-QTOF	splash10-000i-0001900000-2c43baff5416f1ceb79a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sebiferic acid 20V, Negative-QTOF	splash10-007a-1004900000-8a3dd64fc0c0875fc64e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sebiferic acid 40V, Negative-QTOF	splash10-0a4l-9004300000-06161e40a7103079f9bf	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sebiferic acid 10V, Negative-QTOF	splash10-000i-0001900000-2c43baff5416f1ceb79a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sebiferic acid 20V, Negative-QTOF	splash10-007a-1004900000-8a3dd64fc0c0875fc64e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sebiferic acid 40V, Negative-QTOF	splash10-0a4l-9004300000-06161e40a7103079f9bf	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sebiferic acid 10V, Negative-QTOF	splash10-000i-0000900000-bdfe62598d8cbf35f2e9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sebiferic acid 20V, Negative-QTOF	splash10-000i-1004900000-6aad48f4732cd63899e6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sebiferic acid 40V, Negative-QTOF	splash10-0079-1001900000-d29b17c8d289d0ece562	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sebiferic acid 10V, Positive-QTOF	splash10-000f-0147900000-f233199365382e68628c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sebiferic acid 20V, Positive-QTOF	splash10-0a4i-4019100000-6e87e205816166f10695	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sebiferic acid 40V, Positive-QTOF	splash10-054o-9101000000-81589b66e6a5c23eceae	2021-09-22	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

FDB015716

KNApSAcK ID

Not Available

Chemspider ID

4479031

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5321206

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 Sebiferic acid (HMDB0036774)

MOL for HMDB0036774 (Sebiferic acid)

3D MOL for HMDB0036774 (Sebiferic acid)

3D SDF for HMDB0036774 (Sebiferic acid)

3D-SDF for HMDB0036774 (Sebiferic acid)

PDB for HMDB0036774 (Sebiferic acid)

3D PDB for HMDB0036774 (Sebiferic acid)

SMILES for HMDB0036774 (Sebiferic acid)

INCHI for HMDB0036774 (Sebiferic acid)

Structure for HMDB0036774 (Sebiferic acid)

3D Structure for HMDB0036774 (Sebiferic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra