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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:59:05 UTC

Update Date

2022-03-07 02:55:51 UTC

HMDB ID

HMDB0038653

Secondary Accession Numbers

HMDB38653

Metabolite Identification

Common Name

Koetjapic acid

Description

Koetjapic acid, also known as koetjapate, belongs to the class of organic compounds known as steroid acids. Steroid acids are compounds containing a carboxyl group attached to a steroid backbone. Based on a literature review a small amount of articles have been published on Koetjapic acid.

Structure

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


  Mrv0541 01291301342D          

 35 38  0  0  0  0            999 V2000
   -1.4838   -7.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1982   -7.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838   -8.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7693   -8.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7693   -7.7094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0548   -7.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0548   -8.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6596   -8.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6596   -7.7094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6596   -6.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0548   -6.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3741   -7.2969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3741   -6.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0886   -6.0594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.8030   -4.8218    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.5175   -6.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9127   -6.4719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5 27  1  1  0  0  0
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  3 31  2  0  0  0  0
  3 32  1  0  0  0  0
 14 33  1  1  0  0  0
  9 34  1  1  0  0  0
 12 35  1  6  0  0  0
M  END

HMDB0038653
     RDKit          3D
Koetjapic acid
 80 83  0  0  0  0  0  0  0  0999 V2000
    5.2526   -2.3741   -0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8812   -1.2934   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 79  1  0
 34 80  1  0
M  END


  Mrv0541 01291301342D          

 35 38  0  0  0  0            999 V2000
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   -2.1982   -7.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
  6  9  1  0  0  0  0
 11  6  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 14 13  1  0  0  0  0
 13 12  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
 14 17  1  0  0  0  0
 19 14  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  6  0  0  0
 18 23  1  1  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 17 26  1  1  0  0  0
  5 27  1  1  0  0  0
  2 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
  3 31  2  0  0  0  0
  3 32  1  0  0  0  0
 14 33  1  1  0  0  0
  9 34  1  1  0  0  0
 12 35  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0038653

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CCC2[C@@](C)(CCC(O)=O)C(CC[C@@]12C)C(C)=C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O4/c1-19(2)20-10-13-30(7)23(28(20,5)12-11-24(31)32)9-8-21-22-18-27(4,25(33)34)15-14-26(22,3)16-17-29(21,30)6/h8,20,22-23H,1,9-18H2,2-7H3,(H,31,32)(H,33,34)/t20?,22-,23?,26+,27-,28-,29+,30+/m0/s1

> <INCHI_KEY>
ASOUKQDZWGOCBR-QCXAWYCZSA-N

> <FORMULA>
C30H46O4

> <MOLECULAR_WEIGHT>
470.6838

> <EXACT_MASS>
470.33960996

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
55.465325500013

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4aR,7S,10aR,10bS,12aS)-7-(2-carboxyethyl)-3,7,10a,10b,12a-pentamethyl-8-(prop-1-en-2-yl)-1,2,3,4,4a,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysene-3-carboxylic acid

> <ALOGPS_LOGP>
6.26

> <JCHEM_LOGP>
6.766004372

> <ALOGPS_LOGS>
-5.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.062867977056491

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.423693747125916

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
135.48

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.07e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4aR,7S,10aR,10bS,12aS)-7-(2-carboxyethyl)-3,7,10a,10b,12a-pentamethyl-8-(prop-1-en-2-yl)-2,4,4a,6,6a,8,9,10,11,12-decahydro-1H-chrysene-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038653
     RDKit          3D
Koetjapic acid
 80 83  0  0  0  0  0  0  0  0999 V2000
    5.2526   -2.3741   -0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8812   -1.2934   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9573   -0.5217    0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4535   -1.0430    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9257   -1.0901    1.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4742   -1.4854    1.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7724   -0.9509    0.1848 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4416   -2.1595   -0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4621    0.0860   -0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6582    1.3553   -0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7684    0.9367   -1.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3514    0.0200   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7608   -0.3423   -0.8061 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4540    0.9698   -1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6781    1.2321   -0.2199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4073    1.7207    1.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4557    2.3145   -0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0626    2.8476   -1.9655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6615    2.7645   -0.3646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5152   -0.0068   -0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8208   -1.0640    0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4097   -1.3783   -0.0183 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7069   -2.5518   -0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6734   -1.9800    1.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2607   -1.7410    1.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6102   -0.5324    0.7207 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4494    0.5413    1.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9207    0.2548   -0.5397 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5275    0.1849   -1.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5734    1.4204    0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2861    2.8045   -0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2079    3.7114    0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0964    4.9362    0.1742 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0672    3.1392    1.3225 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2964   -2.6092   -0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5673   -3.0165   -1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6174    0.0304   -0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7289   -1.2356    1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6571    0.0861    1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.8378   -0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0170   -0.2184    2.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5276   -1.8966    1.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4910   -2.6188    1.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0170   -1.2119    2.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6356   -2.2824   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8812   -2.0123   -1.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8321   -3.0999   -0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3375   -0.3203   -1.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6306    2.0018    0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0201    1.9346   -1.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2514    1.3832   -2.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5424   -0.6948   -1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7919    1.8669   -0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7438    1.1510   -2.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8188    1.0662    1.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8397    2.6802    1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3418    1.9854    1.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6061    3.6198    0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4778    0.1970    0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6866   -0.2530   -1.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7511   -0.7286    1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4775   -1.9572    0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8371   -2.7097   -1.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8292   -3.4493   -0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6290   -2.3072   -1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2058   -1.6983    2.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8453   -3.1064    1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0158   -1.6779    2.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6498   -2.6305    1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0844    1.4371    1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5852    0.7503    2.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9002    0.1453    2.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5788    0.4614   -1.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3179   -0.8449   -2.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8790    0.8539   -2.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6814    1.3641    1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6900    1.3169   -0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3140    3.2337   -0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6290    3.0088   -1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    3.1181    2.3254 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  6
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  6
 17 18  2  0
 17 19  1  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
  9 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 28  4  1  0
 26  7  1  0
 26 12  1  0
 22 13  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 13 52  1  6
 14 53  1  0
 14 54  1  0
 16 55  1  0
 16 56  1  0
 16 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
 25 69  1  0
 27 70  1  0
 27 71  1  0
 27 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 31 78  1  0
 31 79  1  0
 34 80  1  0
M  END

HEADER    PROTEIN                                 29-JAN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JAN-13         0                                  
HETATM    1  C   UNK     0      -2.770 -13.621   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.103 -14.391   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.770 -16.701   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.436 -15.931   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.436 -14.391   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.102 -13.621   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.102 -16.701   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.231 -15.931   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.231 -14.391   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.231 -11.311   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.102 -12.081   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.565 -13.621   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.565 -12.081   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.899 -11.311   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.899 -14.391   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.232 -13.621   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.232 -12.081   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.232  -9.001   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.899  -9.771   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.566 -11.311   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.566  -9.771   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.232  -7.461   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.899  -8.231   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.899  -6.691   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.565  -9.001   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.566 -12.851   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.436 -12.851   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.437 -13.621   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -6.771 -14.391   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -5.437 -12.081   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.770 -18.241   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.103 -15.931   0.000  0.00  0.00           C+0
HETATM   33  H   UNK     0       3.899 -12.851   0.000  0.00  0.00           H+0
HETATM   34  C   UNK     0       1.231 -12.851   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.565 -15.161   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1   28                                                       
CONECT    3    4   31   32                                                  
CONECT    4    3    5    7                                                  
CONECT    5    1    6    4   27                                             
CONECT    6    5    9   11                                                  
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   12    6   34                                             
CONECT   10   11   13                                                       
CONECT   11    6   10                                                       
CONECT   12    9   13   15   35                                             
CONECT   13   10   14   12                                                  
CONECT   14   13   17   19   33                                             
CONECT   15   12   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   20   14   26                                             
CONECT   18   19   21   22   23                                             
CONECT   19   14   18                                                       
CONECT   20   17   21                                                       
CONECT   21   20   18                                                       
CONECT   22   18                                                            
CONECT   23   18   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   17                                                            
CONECT   27    5                                                            
CONECT   28    2   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31    3                                                            
CONECT   32    3                                                            
CONECT   33   14                                                            
CONECT   34    9                                                            
CONECT   35   12                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0038653
HETATM    1  C1  UNL     1       5.253  -2.374  -0.743  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.881  -1.293  -0.026  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.957  -0.522   0.619  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.454  -1.043   0.079  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.926  -1.090   1.469  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.474  -1.485   1.389  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.772  -0.951   0.185  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.442  -2.159  -0.696  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.462   0.086  -0.630  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.658   1.355  -0.787  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.768   0.937  -1.152  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.351   0.020  -0.389  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.761  -0.342  -0.806  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.454   0.970  -1.020  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.678   1.232  -0.220  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.407   1.721   1.169  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.456   2.314  -0.904  1.00  0.00           C  
HETATM   18  O1  UNL     1      -5.063   2.848  -1.965  1.00  0.00           O  
HETATM   19  O2  UNL     1      -6.662   2.764  -0.365  1.00  0.00           O  
HETATM   20  C18 UNL     1      -5.515  -0.007  -0.284  1.00  0.00           C  
HETATM   21  C19 UNL     1      -4.821  -1.064   0.486  1.00  0.00           C  
HETATM   22  C20 UNL     1      -3.410  -1.378  -0.018  1.00  0.00           C  
HETATM   23  C21 UNL     1      -3.707  -2.552  -0.994  1.00  0.00           C  
HETATM   24  C22 UNL     1      -2.673  -1.980   1.127  1.00  0.00           C  
HETATM   25  C23 UNL     1      -1.261  -1.741   1.337  1.00  0.00           C  
HETATM   26  C24 UNL     1      -0.610  -0.532   0.721  1.00  0.00           C  
HETATM   27  C25 UNL     1      -0.449   0.541   1.783  1.00  0.00           C  
HETATM   28  C26 UNL     1       2.921   0.255  -0.540  1.00  0.00           C  
HETATM   29  C27 UNL     1       3.527   0.185  -1.997  1.00  0.00           C  
HETATM   30  C28 UNL     1       3.573   1.420   0.044  1.00  0.00           C  
HETATM   31  C29 UNL     1       3.286   2.805  -0.389  1.00  0.00           C  
HETATM   32  C30 UNL     1       4.208   3.711   0.417  1.00  0.00           C  
HETATM   33  O3  UNL     1       4.096   4.936   0.174  1.00  0.00           O  
HETATM   34  O4  UNL     1       5.067   3.139   1.322  1.00  0.00           O  
HETATM   35  H1  UNL     1       6.296  -2.609  -0.802  1.00  0.00           H  
HETATM   36  H2  UNL     1       4.567  -3.016  -1.259  1.00  0.00           H  
HETATM   37  H3  UNL     1       6.617   0.030  -0.114  1.00  0.00           H  
HETATM   38  H4  UNL     1       6.729  -1.236   1.090  1.00  0.00           H  
HETATM   39  H5  UNL     1       5.657   0.086   1.485  1.00  0.00           H  
HETATM   40  H6  UNL     1       2.858  -1.838  -0.485  1.00  0.00           H  
HETATM   41  H7  UNL     1       3.017  -0.218   2.093  1.00  0.00           H  
HETATM   42  H8  UNL     1       3.528  -1.897   1.994  1.00  0.00           H  
HETATM   43  H9  UNL     1       1.491  -2.619   1.421  1.00  0.00           H  
HETATM   44  H10 UNL     1       1.017  -1.212   2.363  1.00  0.00           H  
HETATM   45  H11 UNL     1      -0.636  -2.282  -0.897  1.00  0.00           H  
HETATM   46  H12 UNL     1       0.881  -2.012  -1.732  1.00  0.00           H  
HETATM   47  H13 UNL     1       0.832  -3.100  -0.321  1.00  0.00           H  
HETATM   48  H14 UNL     1       1.338  -0.320  -1.720  1.00  0.00           H  
HETATM   49  H15 UNL     1       0.631   2.002   0.076  1.00  0.00           H  
HETATM   50  H16 UNL     1       1.020   1.935  -1.654  1.00  0.00           H  
HETATM   51  H17 UNL     1      -1.251   1.383  -2.001  1.00  0.00           H  
HETATM   52  H18 UNL     1      -2.542  -0.695  -1.869  1.00  0.00           H  
HETATM   53  H19 UNL     1      -2.792   1.867  -0.806  1.00  0.00           H  
HETATM   54  H20 UNL     1      -3.744   1.151  -2.101  1.00  0.00           H  
HETATM   55  H21 UNL     1      -3.819   1.066   1.798  1.00  0.00           H  
HETATM   56  H22 UNL     1      -3.840   2.680   1.068  1.00  0.00           H  
HETATM   57  H23 UNL     1      -5.342   1.985   1.703  1.00  0.00           H  
HETATM   58  H24 UNL     1      -6.606   3.620   0.173  1.00  0.00           H  
HETATM   59  H25 UNL     1      -6.478   0.197   0.182  1.00  0.00           H  
HETATM   60  H26 UNL     1      -5.687  -0.253  -1.339  1.00  0.00           H  
HETATM   61  H27 UNL     1      -4.751  -0.729   1.554  1.00  0.00           H  
HETATM   62  H28 UNL     1      -5.478  -1.957   0.524  1.00  0.00           H  
HETATM   63  H29 UNL     1      -2.837  -2.710  -1.659  1.00  0.00           H  
HETATM   64  H30 UNL     1      -3.829  -3.449  -0.365  1.00  0.00           H  
HETATM   65  H31 UNL     1      -4.629  -2.307  -1.567  1.00  0.00           H  
HETATM   66  H32 UNL     1      -3.206  -1.698   2.098  1.00  0.00           H  
HETATM   67  H33 UNL     1      -2.845  -3.106   1.171  1.00  0.00           H  
HETATM   68  H34 UNL     1      -1.016  -1.678   2.449  1.00  0.00           H  
HETATM   69  H35 UNL     1      -0.650  -2.630   1.067  1.00  0.00           H  
HETATM   70  H36 UNL     1      -1.084   1.437   1.591  1.00  0.00           H  
HETATM   71  H37 UNL     1       0.585   0.750   2.064  1.00  0.00           H  
HETATM   72  H38 UNL     1      -0.900   0.145   2.753  1.00  0.00           H  
HETATM   73  H39 UNL     1       4.579   0.461  -1.967  1.00  0.00           H  
HETATM   74  H40 UNL     1       3.318  -0.845  -2.349  1.00  0.00           H  
HETATM   75  H41 UNL     1       2.879   0.854  -2.599  1.00  0.00           H  
HETATM   76  H42 UNL     1       3.681   1.364   1.179  1.00  0.00           H  
HETATM   77  H43 UNL     1       4.690   1.317  -0.249  1.00  0.00           H  
HETATM   78  H44 UNL     1       2.314   3.234  -0.309  1.00  0.00           H  
HETATM   79  H45 UNL     1       3.629   3.009  -1.451  1.00  0.00           H  
HETATM   80  H46 UNL     1       4.895   3.118   2.325  1.00  0.00           H  
CONECT    1    2    2   35   36
CONECT    2    3    4
CONECT    3   37   38   39
CONECT    4    5   28   40
CONECT    5    6   41   42
CONECT    6    7   43   44
CONECT    7    8    9   26
CONECT    8   45   46   47
CONECT    9   10   28   48
CONECT   10   11   49   50
CONECT   11   12   12   51
CONECT   12   13   26
CONECT   13   14   22   52
CONECT   14   15   53   54
CONECT   15   16   17   20
CONECT   16   55   56   57
CONECT   17   18   18   19
CONECT   19   58
CONECT   20   21   59   60
CONECT   21   22   61   62
CONECT   22   23   24
CONECT   23   63   64   65
CONECT   24   25   66   67
CONECT   25   26   68   69
CONECT   26   27
CONECT   27   70   71   72
CONECT   28   29   30
CONECT   29   73   74   75
CONECT   30   31   76   77
CONECT   31   32   78   79
CONECT   32   33   33   34
CONECT   34   80
END

HMDB0038653
     RDKit          3D
Koetjapic acid
 80 83  0  0  0  0  0  0  0  0999 V2000
    5.2526   -2.3741   -0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8812   -1.2934   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9573   -0.5217    0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4535   -1.0430    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9257   -1.0901    1.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4742   -1.4854    1.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7724   -0.9509    0.1848 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4416   -2.1595   -0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4621    0.0860   -0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6582    1.3553   -0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7684    0.9367   -1.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3514    0.0200   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7608   -0.3423   -0.8061 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4540    0.9698   -1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6781    1.2321   -0.2199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4073    1.7207    1.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4557    2.3145   -0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0626    2.8476   -1.9655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6615    2.7645   -0.3646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5152   -0.0068   -0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8208   -1.0640    0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4097   -1.3783   -0.0183 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7069   -2.5518   -0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6734   -1.9800    1.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2607   -1.7410    1.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6102   -0.5324    0.7207 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4494    0.5413    1.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9207    0.2548   -0.5397 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5275    0.1849   -1.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5734    1.4204    0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2861    2.8045   -0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2079    3.7114    0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0964    4.9362    0.1742 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0672    3.1392    1.3225 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2964   -2.6092   -0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5673   -3.0165   -1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6174    0.0304   -0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7289   -1.2356    1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6571    0.0861    1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.8378   -0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0170   -0.2184    2.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5276   -1.8966    1.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4910   -2.6188    1.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0170   -1.2119    2.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6356   -2.2824   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8812   -2.0123   -1.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8321   -3.0999   -0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3375   -0.3203   -1.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6306    2.0018    0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0201    1.9346   -1.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2514    1.3832   -2.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5424   -0.6948   -1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7919    1.8669   -0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7438    1.1510   -2.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8188    1.0662    1.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8397    2.6802    1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3418    1.9854    1.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6061    3.6198    0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4778    0.1970    0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6866   -0.2530   -1.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7511   -0.7286    1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4775   -1.9572    0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8371   -2.7097   -1.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8292   -3.4493   -0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6290   -2.3072   -1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2058   -1.6983    2.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8453   -3.1064    1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0158   -1.6779    2.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6498   -2.6305    1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0844    1.4371    1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5852    0.7503    2.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9002    0.1453    2.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5788    0.4614   -1.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3179   -0.8449   -2.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8790    0.8539   -2.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6814    1.3641    1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6900    1.3169   -0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3140    3.2337   -0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6290    3.0088   -1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    3.1181    2.3254 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  6
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  6
 17 18  2  0
 17 19  1  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
  9 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 28  4  1  0
 26  7  1  0
 26 12  1  0
 22 13  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 13 52  1  6
 14 53  1  0
 14 54  1  0
 16 55  1  0
 16 56  1  0
 16 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
 25 69  1  0
 27 70  1  0
 27 71  1  0
 27 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 31 78  1  0
 31 79  1  0
 34 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Koetjapate	Generator
(3S,4AR,7S,10ar,10BS,12as)-7-(2-carboxyethyl)-3,7,10a,10b,12a-pentamethyl-8-(prop-1-en-2-yl)-1,2,3,4,4a,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysene-3-carboxylate	HMDB

Chemical Formula

C₃₀H₄₆O₄

Average Molecular Weight

470.6838

Monoisotopic Molecular Weight

470.33960996

IUPAC Name

(3S,4aR,7S,10aR,10bS,12aS)-7-(2-carboxyethyl)-3,7,10a,10b,12a-pentamethyl-8-(prop-1-en-2-yl)-1,2,3,4,4a,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysene-3-carboxylic acid

Traditional Name

(3S,4aR,7S,10aR,10bS,12aS)-7-(2-carboxyethyl)-3,7,10a,10b,12a-pentamethyl-8-(prop-1-en-2-yl)-2,4,4a,6,6a,8,9,10,11,12-decahydro-1H-chrysene-3-carboxylic acid

CAS Registry Number

142905-27-9

SMILES

[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CCC2[C@@](C)(CCC(O)=O)C(CC[C@@]12C)C(C)=C)C(O)=O

InChI Identifier

InChI=1S/C30H46O4/c1-19(2)20-10-13-30(7)23(28(20,5)12-11-24(31)32)9-8-21-22-18-27(4,25(33)34)15-14-26(22,3)16-17-29(21,30)6/h8,20,22-23H,1,9-18H2,2-7H3,(H,31,32)(H,33,34)/t20?,22-,23?,26+,27-,28-,29+,30+/m0/s1

InChI Key

ASOUKQDZWGOCBR-QCXAWYCZSA-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
Dicarboxylic 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

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0038653)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0038653)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038653)

Source

Endogenous

Endogenous (HMDB: HMDB0038653)

Plant

Plant (HMDB: HMDB0038653)

Animal

Animal (HMDB: HMDB0038653)

Exogenous

Food

Food (HMDB: HMDB0038653)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0038653)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0038653)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0038653)

Lipid metabolism pathway (HMDB: HMDB0038653)

Cellular process

Cell signaling (HMDB: HMDB0038653)

Biochemical process

Lipid transport (HMDB: HMDB0038653)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0038653)

Molecular messenger

Signaling molecule (HMDB: HMDB0038653)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038653)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	296 - 298 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.00015 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00091 g/L	ALOGPS
logP	6.26	ALOGPS
logP	6.77	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	4.42	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	135.48 m³·mol⁻¹	ChemAxon
Polarizability	55.47 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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]+	208.89	31661259
DarkChem	[M-H]-	200.067	31661259
DeepCCS	[M-2H]-	239.461	30932474
DeepCCS	[M+Na]+	214.307	30932474
AllCCS	[M+H]+	218.1	32859911
AllCCS	[M+H-H2O]+	216.4	32859911
AllCCS	[M+NH4]+	219.5	32859911
AllCCS	[M+Na]+	220.0	32859911
AllCCS	[M-H]-	217.4	32859911
AllCCS	[M+Na-2H]-	219.4	32859911
AllCCS	[M+HCOO]-	221.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Koetjapic acid	[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CCC2[C@@](C)(CCC(O)=O)C(CC[C@@]12C)C(C)=C)C(O)=O	3942.3	Standard polar	33892256
Koetjapic acid	[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CCC2[C@@](C)(CCC(O)=O)C(CC[C@@]12C)C(C)=C)C(O)=O	3405.8	Standard non polar	33892256
Koetjapic acid	[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CCC2[C@@](C)(CCC(O)=O)C(CC[C@@]12C)C(C)=C)C(O)=O	3698.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Koetjapic acid,1TMS,isomer #1	C=C(C)C1CC[C@]2(C)C(CC=C3[C@@H]4C[C@@](C)(C(=O)O)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)O[Si](C)(C)C	3788.2	Semi standard non polar	33892256
Koetjapic acid,1TMS,isomer #2	C=C(C)C1CC[C@]2(C)C(CC=C3[C@@H]4C[C@@](C)(C(=O)O[Si](C)(C)C)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)O	3760.2	Semi standard non polar	33892256
Koetjapic acid,2TMS,isomer #1	C=C(C)C1CC[C@]2(C)C(CC=C3[C@@H]4C[C@@](C)(C(=O)O[Si](C)(C)C)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)O[Si](C)(C)C	3636.8	Semi standard non polar	33892256
Koetjapic acid,1TBDMS,isomer #1	C=C(C)C1CC[C@]2(C)C(CC=C3[C@@H]4C[C@@](C)(C(=O)O)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)O[Si](C)(C)C(C)(C)C	4013.7	Semi standard non polar	33892256
Koetjapic acid,1TBDMS,isomer #2	C=C(C)C1CC[C@]2(C)C(CC=C3[C@@H]4C[C@@](C)(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)O	3996.1	Semi standard non polar	33892256
Koetjapic acid,2TBDMS,isomer #1	C=C(C)C1CC[C@]2(C)C(CC=C3[C@@H]4C[C@@](C)(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)O[Si](C)(C)C(C)(C)C	4106.9	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 - Koetjapic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-0048900000-b9910ee63690bdc464e9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Koetjapic acid GC-MS (2 TMS) - 70eV, Positive	splash10-0f6t-4013793000-4623f7a2ae7c57d01149	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Koetjapic 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 - Koetjapic acid 10V, Positive-QTOF	splash10-0fmi-0000900000-54c6107d99b228765cdb	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Koetjapic acid 20V, Positive-QTOF	splash10-056r-0004900000-152731f0eb238144d284	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Koetjapic acid 40V, Positive-QTOF	splash10-016r-1349300000-b73879ce405ddea3ae1a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Koetjapic acid 10V, Negative-QTOF	splash10-016r-0000900000-1042af972e14bc0f89cd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Koetjapic acid 20V, Negative-QTOF	splash10-00or-1002900000-931b88cff36b8e815b3d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Koetjapic acid 40V, Negative-QTOF	splash10-0a4i-9003600000-51adbecb7ec3153efa5c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Koetjapic acid 10V, Positive-QTOF	splash10-00di-0014900000-80e82754b19b69756360	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Koetjapic acid 20V, Positive-QTOF	splash10-000i-4059300000-16fb54e6427aeb544b76	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Koetjapic acid 40V, Positive-QTOF	splash10-0a4i-9243000000-8693ff9785bb133373e2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Koetjapic acid 10V, Negative-QTOF	splash10-014i-0000900000-974e99d458872f0915bd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Koetjapic acid 20V, Negative-QTOF	splash10-016r-0000900000-2d1335313eec37a0480f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Koetjapic acid 40V, Negative-QTOF	splash10-0a6r-1001900000-b451a911904ece7abcf7	2021-09-24	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

FDB018048

KNApSAcK ID

C00046065

Chemspider ID

35014624

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752415

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1870201

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 Koetjapic acid (HMDB0038653)

MOL for HMDB0038653 (Koetjapic acid)

3D MOL for HMDB0038653 (Koetjapic acid)

3D SDF for HMDB0038653 (Koetjapic acid)

3D-SDF for HMDB0038653 (Koetjapic acid)

PDB for HMDB0038653 (Koetjapic acid)

3D PDB for HMDB0038653 (Koetjapic acid)

SMILES for HMDB0038653 (Koetjapic acid)

INCHI for HMDB0038653 (Koetjapic acid)

Structure for HMDB0038653 (Koetjapic acid)

3D Structure for HMDB0038653 (Koetjapic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra