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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:01:45 UTC

Update Date

2022-03-07 02:54:43 UTC

HMDB ID

HMDB0035972

Secondary Accession Numbers

HMDB35972

Metabolite Identification

Common Name

Ambonic acid

Description

Ambonic acid, also known as ambonate, belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. Based on a literature review a significant number of articles have been published on Ambonic acid.

Structure

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


  Mrv0541 05061308492D          

 34 38  0  0  0  0            999 V2000
    6.2589   -1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1155    0.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734    0.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613   -1.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9495   -0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2605   -0.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6104   -1.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5445   -0.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0706   -1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7363   -1.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3148   -1.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8355    0.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5078   -1.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285    0.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3924    0.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5855    0.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785    0.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2589   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1155   -0.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734   -0.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3256   -0.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884   -1.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3875    0.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1326   -0.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474   -0.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953   -1.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2265   -0.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0334   -0.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1945    0.3711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4023   -0.5811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879   -1.8186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 17 16  1  0  0  0  0
 19  1  2  0  0  0  0
 19  8  1  0  0  0  0
 20  2  1  0  0  0  0
 20  9  1  0  0  0  0
 21  3  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 10  1  0  0  0  0
 24 11  1  0  0  0  0
 25 13  1  0  0  0  0
 26 21  1  0  0  0  0
 27  4  1  0  0  0  0
 27  5  1  0  0  0  0
 27 23  1  0  0  0  0
 27 25  1  0  0  0  0
 28  6  1  0  0  0  0
 28 16  1  0  0  0  0
 28 22  1  0  0  0  0
 29  7  1  0  0  0  0
 29 14  1  0  0  0  0
 29 24  1  0  0  0  0
 29 28  1  0  0  0  0
 30 15  1  0  0  0  0
 30 18  1  0  0  0  0
 30 23  1  0  0  0  0
 31 17  1  0  0  0  0
 31 18  1  0  0  0  0
 31 24  1  0  0  0  0
 31 30  1  0  0  0  0
 32 25  2  0  0  0  0
 33 26  2  0  0  0  0
 34 26  1  0  0  0  0
M  END

HMDB0035972
     RDKit          3D
Ambonic acid
 82 86  0  0  0  0  0  0  0  0999 V2000
    6.6124    2.5426    1.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0438    1.3748    1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8180    1.0813    1.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    0.7673    0.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    0.4520    1.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7562   -0.7449    2.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1224    0.5876    1.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9084    2.0554    0.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5966    1.9033    0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4541    0.7117   -0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0404    1.3643   -1.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7981    0.1971   -0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7940    1.3525   -0.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0514    0.7653   -1.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6317   -0.1732   -0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9984   -0.7045   -0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8306   -1.1281    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7101    0.4683   -1.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8331   -1.8060   -1.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5768   -1.9882   -2.8739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6951   -2.7366   -1.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2269   -2.6428   -0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7003   -1.2437   -0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9342   -0.9224    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0281   -0.8875    1.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4969    2.7641    0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5393    1.9524    2.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5109    1.3067    2.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8870    0.5021    0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2594   -1.0437    1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9315   -3.7853   -2.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4165   -3.3765   -0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6557    1.7721   -0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
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 29 76  1  0
 29 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
 34 82  1  0
M  END


  Mrv0541 05061308492D          

 34 38  0  0  0  0            999 V2000
    6.2589   -1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1155    0.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734    0.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 19  1  0  0  0  0
 22 12  1  0  0  0  0
 22 20  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  1  0  0  0  0
 25 13  1  0  0  0  0
 26 21  1  0  0  0  0
 27  4  1  0  0  0  0
 27  5  1  0  0  0  0
 27 23  1  0  0  0  0
 27 25  1  0  0  0  0
 28  6  1  0  0  0  0
 28 16  1  0  0  0  0
 28 22  1  0  0  0  0
 29  7  1  0  0  0  0
 29 14  1  0  0  0  0
 29 24  1  0  0  0  0
 29 28  1  0  0  0  0
 30 15  1  0  0  0  0
 30 18  1  0  0  0  0
 30 23  1  0  0  0  0
 31 17  1  0  0  0  0
 31 18  1  0  0  0  0
 31 24  1  0  0  0  0
 31 30  1  0  0  0  0
 32 25  2  0  0  0  0
 33 26  2  0  0  0  0
 34 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035972

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC(=C)C(C)C(O)=O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(=O)C4(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C31H48O3/c1-19(21(3)26(33)34)8-9-20(2)22-12-14-29(7)24-11-10-23-27(4,5)25(32)13-15-30(23)18-31(24,30)17-16-28(22,29)6/h20-24H,1,8-18H2,2-7H3,(H,33,34)

> <INCHI_KEY>
HTNUCKDQVIZWMJ-UHFFFAOYSA-N

> <FORMULA>
C31H48O3

> <MOLECULAR_WEIGHT>
468.711

> <EXACT_MASS>
468.360345402

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
56.307368768301515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-3-methylidene-6-{7,7,12,16-tetramethyl-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}heptanoic acid

> <ALOGPS_LOGP>
5.90

> <JCHEM_LOGP>
7.391868268666668

> <ALOGPS_LOGS>
-6.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.88177363646541

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.629695432797136

> <JCHEM_PKA_STRONGEST_BASIC>
-7.470897114855402

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
136.37829999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.24e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-3-methylidene-6-{7,7,12,16-tetramethyl-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}heptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035972
     RDKit          3D
Ambonic acid
 82 86  0  0  0  0  0  0  0  0999 V2000
    6.6124    2.5426    1.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0438    1.3748    1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8180    1.0813    1.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    0.7673    0.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    0.4520    1.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7562   -0.7449    2.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1224    0.5876    1.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9084    2.0554    0.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5966    1.9033    0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4541    0.7117   -0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0404    1.3643   -1.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7981    0.1971   -0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7940    1.3525   -0.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0514    0.7653   -1.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6317   -0.1732   -0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9984   -0.7045   -0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8306   -1.1281    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7101    0.4683   -1.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8331   -1.8060   -1.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5768   -1.9882   -2.8739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6951   -2.7366   -1.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2269   -2.6428   -0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7003   -1.2437   -0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9342   -0.9224    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2857   -0.9661   -0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -2.0119   -0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0837   -1.4780    0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589   -0.2165    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -0.7128   -1.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5872    0.3087    0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0281   -0.8875    1.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8127    0.7809   -0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7806    0.9096   -1.7776 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9922    1.0938    0.1200 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2298    3.3511    1.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4969    2.7641    0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5393    1.9524    2.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0305    0.2443    2.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5316    1.6868    0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9991   -0.1128    0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5109    1.3067    2.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3685   -1.4994    1.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8891   -1.2884    2.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3879   -0.5225    3.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3478    0.5047    1.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683    2.2863   -0.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0934    2.7541    1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9935    2.7729   -0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0911    1.6160    1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4337    0.8467   -2.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1112    1.3250   -2.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3430    2.4232   -1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8007   -0.1481   -1.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0700    1.6294    0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3931    2.1844   -1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7276    1.6013   -1.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8026    0.1609   -2.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8870    0.5021    0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2594   -1.0437    1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2491   -2.1494    0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7247   -0.4701    0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8008    0.2060   -1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3653    0.6985   -2.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6134    1.3377   -0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9315   -3.7853   -2.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8549   -2.3513   -2.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4165   -3.3765   -0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0058   -2.9298    0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1616    0.0187    1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8063   -1.7764    1.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4497   -2.9989    0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8834   -2.0952   -1.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6393   -2.2991    0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401   -1.1942    1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2996   -0.1268   -1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8238   -1.7633   -0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8289   -0.8399   -1.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8299   -0.0473   -0.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4553   -0.5255    1.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1781   -1.5649    1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8225   -1.4522    0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6557    1.7721   -0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  2 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 32 34  1  0
 28  7  1  0
 28 10  1  0
 25 12  1  0
 23 15  1  0
 25 23  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 11 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 17 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 18 63  1  0
 18 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 22 68  1  0
 24 69  1  0
 24 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
 34 82  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      11.683  -3.395   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.682   0.455   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.017   0.455   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.168  -2.631   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.639  -1.306   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.086  -0.198   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.006  -3.619   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.350  -1.085   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.016  -1.855   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.132  -2.877   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.374  -3.197   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.188  -3.386   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.560   1.517   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.681  -3.706   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.053   1.197   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.466   0.236   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.960   0.556   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.453   0.877   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.683  -1.855   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.682  -1.085   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.017  -1.085   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.349  -1.855   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.608  -1.412   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.405  -2.053   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.590   0.373   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.351  -1.855   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.114  -1.092   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.942  -1.228   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.911  -2.373   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.423  -0.268   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.929  -0.588   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.096   0.693   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      15.684  -1.085   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      14.351  -3.395   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   27                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7   29                                                            
CONECT    8    9   19                                                       
CONECT    9    8   20                                                       
CONECT   10   11   23                                                       
CONECT   11   10   24                                                       
CONECT   12   14   22                                                       
CONECT   13   15   25                                                       
CONECT   14   12   29                                                       
CONECT   15   13   30                                                       
CONECT   16   17   28                                                       
CONECT   17   16   31                                                       
CONECT   18   30   31                                                       
CONECT   19    1    8   21                                                  
CONECT   20    2    9   22                                                  
CONECT   21    3   19   26                                                  
CONECT   22   12   20   28                                                  
CONECT   23   10   27   30                                                  
CONECT   24   11   29   31                                                  
CONECT   25   13   27   32                                                  
CONECT   26   21   33   34                                                  
CONECT   27    4    5   23   25                                             
CONECT   28    6   16   22   29                                             
CONECT   29    7   14   24   28                                             
CONECT   30   15   18   23   31                                             
CONECT   31   17   18   24   30                                             
CONECT   32   25                                                            
CONECT   33   26                                                            
CONECT   34   26                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

COMPND    HMDB0035972
HETATM    1  C1  UNL     1       6.612   2.543   1.100  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.044   1.375   1.014  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.818   1.081   1.801  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.642   0.767   0.850  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.427   0.452   1.696  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.756  -0.745   2.537  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.122   0.588   1.123  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.908   2.055   0.688  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.597   1.903   0.381  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.454   0.712  -0.580  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.040   1.364  -1.880  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.798   0.197  -0.878  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.794   1.353  -0.886  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.051   0.765  -1.550  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.632  -0.173  -0.499  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.998  -0.704  -0.955  1.00  0.00           C  
HETATM   17  C17 UNL     1      -6.831  -1.128   0.229  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.710   0.468  -1.600  1.00  0.00           C  
HETATM   19  C19 UNL     1      -5.833  -1.806  -1.930  1.00  0.00           C  
HETATM   20  O1  UNL     1      -6.577  -1.988  -2.874  1.00  0.00           O  
HETATM   21  C20 UNL     1      -4.695  -2.737  -1.741  1.00  0.00           C  
HETATM   22  C21 UNL     1      -4.227  -2.643  -0.284  1.00  0.00           C  
HETATM   23  C22 UNL     1      -3.700  -1.244  -0.081  1.00  0.00           C  
HETATM   24  C23 UNL     1      -2.934  -0.922   1.208  1.00  0.00           C  
HETATM   25  C24 UNL     1      -2.286  -0.966  -0.096  1.00  0.00           C  
HETATM   26  C25 UNL     1      -1.205  -2.012  -0.252  1.00  0.00           C  
HETATM   27  C26 UNL     1      -0.084  -1.478   0.632  1.00  0.00           C  
HETATM   28  C27 UNL     1       0.559  -0.216   0.024  1.00  0.00           C  
HETATM   29  C28 UNL     1       1.444  -0.713  -1.050  1.00  0.00           C  
HETATM   30  C29 UNL     1       6.587   0.309   0.159  1.00  0.00           C  
HETATM   31  C30 UNL     1       7.028  -0.888   1.016  1.00  0.00           C  
HETATM   32  C31 UNL     1       7.813   0.781  -0.516  1.00  0.00           C  
HETATM   33  O2  UNL     1       7.781   0.910  -1.778  1.00  0.00           O  
HETATM   34  O3  UNL     1       8.992   1.094   0.120  1.00  0.00           O  
HETATM   35  H1  UNL     1       6.230   3.351   1.740  1.00  0.00           H  
HETATM   36  H2  UNL     1       7.497   2.764   0.528  1.00  0.00           H  
HETATM   37  H3  UNL     1       4.539   1.952   2.459  1.00  0.00           H  
HETATM   38  H4  UNL     1       5.030   0.244   2.464  1.00  0.00           H  
HETATM   39  H5  UNL     1       3.532   1.687   0.246  1.00  0.00           H  
HETATM   40  H6  UNL     1       3.999  -0.113   0.281  1.00  0.00           H  
HETATM   41  H7  UNL     1       2.511   1.307   2.468  1.00  0.00           H  
HETATM   42  H8  UNL     1       3.368  -1.499   1.960  1.00  0.00           H  
HETATM   43  H9  UNL     1       1.889  -1.288   2.922  1.00  0.00           H  
HETATM   44  H10 UNL     1       3.388  -0.522   3.424  1.00  0.00           H  
HETATM   45  H11 UNL     1       0.348   0.505   1.958  1.00  0.00           H  
HETATM   46  H12 UNL     1       1.368   2.286  -0.268  1.00  0.00           H  
HETATM   47  H13 UNL     1       1.093   2.754   1.501  1.00  0.00           H  
HETATM   48  H14 UNL     1      -0.994   2.773  -0.135  1.00  0.00           H  
HETATM   49  H15 UNL     1      -1.091   1.616   1.309  1.00  0.00           H  
HETATM   50  H16 UNL     1      -0.434   0.847  -2.767  1.00  0.00           H  
HETATM   51  H17 UNL     1       1.111   1.325  -2.019  1.00  0.00           H  
HETATM   52  H18 UNL     1      -0.343   2.423  -1.962  1.00  0.00           H  
HETATM   53  H19 UNL     1      -1.801  -0.148  -1.963  1.00  0.00           H  
HETATM   54  H20 UNL     1      -3.070   1.629   0.147  1.00  0.00           H  
HETATM   55  H21 UNL     1      -2.393   2.184  -1.492  1.00  0.00           H  
HETATM   56  H22 UNL     1      -4.728   1.601  -1.724  1.00  0.00           H  
HETATM   57  H23 UNL     1      -3.803   0.161  -2.427  1.00  0.00           H  
HETATM   58  H24 UNL     1      -4.887   0.502   0.370  1.00  0.00           H  
HETATM   59  H25 UNL     1      -6.259  -1.044   1.198  1.00  0.00           H  
HETATM   60  H26 UNL     1      -7.249  -2.149   0.088  1.00  0.00           H  
HETATM   61  H27 UNL     1      -7.725  -0.470   0.389  1.00  0.00           H  
HETATM   62  H28 UNL     1      -7.801   0.206  -1.568  1.00  0.00           H  
HETATM   63  H29 UNL     1      -6.365   0.699  -2.608  1.00  0.00           H  
HETATM   64  H30 UNL     1      -6.613   1.338  -0.898  1.00  0.00           H  
HETATM   65  H31 UNL     1      -4.932  -3.785  -2.005  1.00  0.00           H  
HETATM   66  H32 UNL     1      -3.855  -2.351  -2.367  1.00  0.00           H  
HETATM   67  H33 UNL     1      -3.417  -3.376  -0.196  1.00  0.00           H  
HETATM   68  H34 UNL     1      -5.006  -2.930   0.423  1.00  0.00           H  
HETATM   69  H35 UNL     1      -3.162   0.019   1.743  1.00  0.00           H  
HETATM   70  H36 UNL     1      -2.806  -1.776   1.907  1.00  0.00           H  
HETATM   71  H37 UNL     1      -1.450  -2.999   0.128  1.00  0.00           H  
HETATM   72  H38 UNL     1      -0.883  -2.095  -1.308  1.00  0.00           H  
HETATM   73  H39 UNL     1       0.639  -2.299   0.690  1.00  0.00           H  
HETATM   74  H40 UNL     1      -0.540  -1.194   1.590  1.00  0.00           H  
HETATM   75  H41 UNL     1       2.300  -0.127  -1.339  1.00  0.00           H  
HETATM   76  H42 UNL     1       1.824  -1.763  -0.865  1.00  0.00           H  
HETATM   77  H43 UNL     1       0.829  -0.840  -1.995  1.00  0.00           H  
HETATM   78  H44 UNL     1       5.830  -0.047  -0.593  1.00  0.00           H  
HETATM   79  H45 UNL     1       7.455  -0.525   1.964  1.00  0.00           H  
HETATM   80  H46 UNL     1       6.178  -1.565   1.222  1.00  0.00           H  
HETATM   81  H47 UNL     1       7.822  -1.452   0.483  1.00  0.00           H  
HETATM   82  H48 UNL     1       9.656   1.772  -0.250  1.00  0.00           H  
CONECT    1    2    2   35   36
CONECT    2    3   30
CONECT    3    4   37   38
CONECT    4    5   39   40
CONECT    5    6    7   41
CONECT    6   42   43   44
CONECT    7    8   28   45
CONECT    8    9   46   47
CONECT    9   10   48   49
CONECT   10   11   12   28
CONECT   11   50   51   52
CONECT   12   13   25   53
CONECT   13   14   54   55
CONECT   14   15   56   57
CONECT   15   16   23   58
CONECT   16   17   18   19
CONECT   17   59   60   61
CONECT   18   62   63   64
CONECT   19   20   20   21
CONECT   21   22   65   66
CONECT   22   23   67   68
CONECT   23   24   25
CONECT   24   25   69   70
CONECT   25   26
CONECT   26   27   71   72
CONECT   27   28   73   74
CONECT   28   29
CONECT   29   75   76   77
CONECT   30   31   32   78
CONECT   31   79   80   81
CONECT   32   33   33   34
CONECT   34   82
END

HMDB0035972
     RDKit          3D
Ambonic acid
 82 86  0  0  0  0  0  0  0  0999 V2000
    6.6124    2.5426    1.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0438    1.3748    1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8180    1.0813    1.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    0.7673    0.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    0.4520    1.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7562   -0.7449    2.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1224    0.5876    1.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9084    2.0554    0.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5966    1.9033    0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4541    0.7117   -0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0404    1.3643   -1.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7981    0.1971   -0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7940    1.3525   -0.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0514    0.7653   -1.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6317   -0.1732   -0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9984   -0.7045   -0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8306   -1.1281    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7101    0.4683   -1.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8331   -1.8060   -1.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5768   -1.9882   -2.8739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6951   -2.7366   -1.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2269   -2.6428   -0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7003   -1.2437   -0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9342   -0.9224    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2857   -0.9661   -0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -2.0119   -0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0837   -1.4780    0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589   -0.2165    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -0.7128   -1.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5872    0.3087    0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0281   -0.8875    1.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8127    0.7809   -0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7806    0.9096   -1.7776 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9922    1.0938    0.1200 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2298    3.3511    1.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4969    2.7641    0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5393    1.9524    2.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0305    0.2443    2.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5316    1.6868    0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9991   -0.1128    0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5109    1.3067    2.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3685   -1.4994    1.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8891   -1.2884    2.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3879   -0.5225    3.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3478    0.5047    1.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683    2.2863   -0.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0934    2.7541    1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9935    2.7729   -0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0911    1.6160    1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4337    0.8467   -2.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1112    1.3250   -2.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3430    2.4232   -1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8007   -0.1481   -1.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0700    1.6294    0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3931    2.1844   -1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7276    1.6013   -1.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8026    0.1609   -2.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8870    0.5021    0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2594   -1.0437    1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2491   -2.1494    0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7247   -0.4701    0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8008    0.2060   -1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3653    0.6985   -2.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6134    1.3377   -0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9315   -3.7853   -2.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8549   -2.3513   -2.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4165   -3.3765   -0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0058   -2.9298    0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1616    0.0187    1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8063   -1.7764    1.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4497   -2.9989    0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8834   -2.0952   -1.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6393   -2.2991    0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401   -1.1942    1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2996   -0.1268   -1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8238   -1.7633   -0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8289   -0.8399   -1.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8299   -0.0473   -0.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4553   -0.5255    1.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1781   -1.5649    1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8225   -1.4522    0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6557    1.7721   -0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  2 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 32 34  1  0
 28  7  1  0
 28 10  1  0
 25 12  1  0
 23 15  1  0
 25 23  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 11 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 17 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 18 63  1  0
 18 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 22 68  1  0
 24 69  1  0
 24 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
 34 82  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ambonate	Generator
2-Methyl-3-methylidene-6-{7,7,12,16-tetramethyl-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}heptanoate	HMDB

Chemical Formula

C₃₁H₄₈O₃

Average Molecular Weight

468.711

Monoisotopic Molecular Weight

468.360345402

IUPAC Name

2-methyl-3-methylidene-6-{7,7,12,16-tetramethyl-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}heptanoic acid

Traditional Name

2-methyl-3-methylidene-6-{7,7,12,16-tetramethyl-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}heptanoic acid

CAS Registry Number

17984-17-7

SMILES

CC(CCC(=C)C(C)C(O)=O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(=O)C4(C)C

InChI Identifier

InChI=1S/C31H48O3/c1-19(21(3)26(33)34)8-9-20(2)22-12-14-29(7)24-11-10-23-27(4,5)25(32)13-15-30(23)18-31(24,30)17-16-28(22,29)6/h20-24H,1,8-18H2,2-7H3,(H,33,34)

InChI Key

HTNUCKDQVIZWMJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
Triterpenoid
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Bile acid, alcohol, or derivatives
Steroid acid
3-oxosteroid
Oxosteroid
Medium-chain fatty acid
Fatty acyl
Fatty acid
Unsaturated fatty acid
Cyclic ketone
Ketone
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxide
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: HMDB0035972)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0035972)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035972)

Source

Endogenous

Endogenous (HMDB: HMDB0035972)

Plant

Plant (HMDB: HMDB0035972)

Animal

Animal (HMDB: HMDB0035972)

Exogenous

Food

Food (HMDB: HMDB0035972)

Fruit

Tropical fruit

Mango (FooDB: FOOD00106)

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0035972)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035972)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035972)

Lipid metabolism pathway (HMDB: HMDB0035972)

Cellular process

Cell signaling (HMDB: HMDB0035972)

Biochemical process

Lipid transport (HMDB: HMDB0035972)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035972)

Molecular messenger

Signaling molecule (HMDB: HMDB0035972)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035972)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	149 - 150 °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	9.2e-05 g/L	ALOGPS
logP	5.9	ALOGPS
logP	7.39	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	4.63	ChemAxon
pKa (Strongest Basic)	-7.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	136.38 m³·mol⁻¹	ChemAxon
Polarizability	56.31 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	208.805	31661259
DarkChem	[M-H]-	202.441	31661259
DeepCCS	[M-2H]-	251.719	30932474
DeepCCS	[M+Na]+	227.283	30932474
AllCCS	[M+H]+	218.7	32859911
AllCCS	[M+H-H2O]+	217.1	32859911
AllCCS	[M+NH4]+	220.2	32859911
AllCCS	[M+Na]+	220.6	32859911
AllCCS	[M-H]-	215.8	32859911
AllCCS	[M+Na-2H]-	218.1	32859911
AllCCS	[M+HCOO]-	220.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.37 minutes	32390414
Predicted by Siyang on May 30, 2022	23.2843 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.44 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	52.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3163.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	548.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	282.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	211.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	759.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	915.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1081.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	96.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1839.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	668.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1804.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	672.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	597.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	279.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	612.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ambonic acid	CC(CCC(=C)C(C)C(O)=O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(=O)C4(C)C	3136.5	Standard polar	33892256
Ambonic acid	CC(CCC(=C)C(C)C(O)=O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(=O)C4(C)C	3507.3	Standard non polar	33892256
Ambonic acid	CC(CCC(=C)C(C)C(O)=O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(=O)C4(C)C	3731.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ambonic acid,1TMS,isomer #1	C=C(CCC(C)C1CCC2(C)C3CCC4C(C)(C)C(=O)CCC45CC35CCC12C)C(C)C(=O)O[Si](C)(C)C	3763.4	Semi standard non polar	33892256
Ambonic acid,1TMS,isomer #2	C=C(CCC(C)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C)=CCC45CC35CCC12C)C(C)C(=O)O	3808.7	Semi standard non polar	33892256
Ambonic acid,2TMS,isomer #1	C=C(CCC(C)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C)=CCC45CC35CCC12C)C(C)C(=O)O[Si](C)(C)C	3727.0	Semi standard non polar	33892256
Ambonic acid,2TMS,isomer #1	C=C(CCC(C)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C)=CCC45CC35CCC12C)C(C)C(=O)O[Si](C)(C)C	3483.7	Standard non polar	33892256
Ambonic acid,1TBDMS,isomer #1	C=C(CCC(C)C1CCC2(C)C3CCC4C(C)(C)C(=O)CCC45CC35CCC12C)C(C)C(=O)O[Si](C)(C)C(C)(C)C	4015.7	Semi standard non polar	33892256
Ambonic acid,1TBDMS,isomer #2	C=C(CCC(C)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC45CC35CCC12C)C(C)C(=O)O	4029.6	Semi standard non polar	33892256
Ambonic acid,2TBDMS,isomer #1	C=C(CCC(C)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC45CC35CCC12C)C(C)C(=O)O[Si](C)(C)C(C)(C)C	4195.7	Semi standard non polar	33892256
Ambonic acid,2TBDMS,isomer #1	C=C(CCC(C)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC45CC35CCC12C)C(C)C(=O)O[Si](C)(C)C(C)(C)C	3835.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ambonic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ukc-1035900000-2eff2e111cfd948b5805	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ambonic acid GC-MS (1 TMS) - 70eV, Positive	splash10-0200-3115490000-40c4e516af0a4c0d7976	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ambonic 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 - Ambonic acid 10V, Positive-QTOF	splash10-014i-0002900000-83b74968221ddacf04a3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ambonic acid 20V, Positive-QTOF	splash10-05te-2009400000-fd1db8bf3d44711665bc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ambonic acid 40V, Positive-QTOF	splash10-0v4i-4229200000-112bc7a42049d2a11962	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ambonic acid 10V, Negative-QTOF	splash10-014i-0000900000-7b2074d598e3a46def73	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ambonic acid 20V, Negative-QTOF	splash10-00xr-0000900000-8029d6f006b833636b9e	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ambonic acid 40V, Negative-QTOF	splash10-0ab9-9006700000-ad807ca1bb60f29ce8e3	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ambonic acid 10V, Positive-QTOF	splash10-0a4r-2904200000-ed7f68224edcd7c7eab4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ambonic acid 20V, Positive-QTOF	splash10-0bu0-8924100000-627d6756fe7d4f123e4b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ambonic acid 40V, Positive-QTOF	splash10-0a59-8944100000-0a6045fcaffc19c9c9e0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ambonic acid 10V, Negative-QTOF	splash10-014i-0000900000-67058e62f6a013b9ad5c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ambonic acid 20V, Negative-QTOF	splash10-01b9-0000900000-ff01c3574a7d4f774371	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ambonic acid 40V, Negative-QTOF	splash10-06di-2303900000-16ef0c5d08e8b12bf18e	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

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

FDB014776

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

78385012

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1852851

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 Ambonic acid (HMDB0035972)

MOL for HMDB0035972 (Ambonic acid)

3D MOL for HMDB0035972 (Ambonic acid)

3D SDF for HMDB0035972 (Ambonic acid)

3D-SDF for HMDB0035972 (Ambonic acid)

PDB for HMDB0035972 (Ambonic acid)

3D PDB for HMDB0035972 (Ambonic acid)

SMILES for HMDB0035972 (Ambonic acid)

INCHI for HMDB0035972 (Ambonic acid)

Structure for HMDB0035972 (Ambonic acid)

3D Structure for HMDB0035972 (Ambonic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra