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Showing metabocard for alpha-Amyrin cerotate (HMDB0036744)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:54:52 UTC
Update Date2022-03-07 02:55:02 UTC
HMDB IDHMDB0036744
Secondary Accession Numbers
  • HMDB36744
Metabolite Identification
Common Namealpha-Amyrin cerotate
Descriptionalpha-Amyrin cerotate, also known as a-amyrin cerotic acid, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on alpha-Amyrin cerotate.
Structure
Data?1563862919
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036744 (alpha-Amyrin cerotate)


  Mrv0541 05061309182D          

 58 62  0  0  0  0            999 V2000
    6.0735   -1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0036744 (alpha-Amyrin cerotate)

HMDB0036744
     RDKit          3D
alpha-Amyrin cerotate
158162  0  0  0  0  0  0  0  0999 V2000
   17.7631    1.1935    3.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4633    0.6883    2.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7973   -0.7734    2.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5519   -1.4092    0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1321   -1.3014    0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2230   -1.9509    1.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7677   -1.8688    0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8264   -0.5463    0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0650    2.3848   -2.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9862    2.1396   -1.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5966    2.0257   -1.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8827   -0.8838    2.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2192   -0.9183    0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8274   -2.4877    0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8983   -0.2054    0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0232   -1.7602   -0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2964   -1.5284    2.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4572   -3.0268    1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1781   -2.3490    1.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6787   -2.4738    0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7522   -1.1558   -0.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2412    1.4576    0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2153    2.5322    0.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8115    2.5788   -1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2300    1.3104   -0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4088    0.9560   -3.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6239   -0.5148   -1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1044   -0.6401   -1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0833   -2.5158   -2.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5053   -1.4424   -3.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458   -2.1293   -4.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5359   -0.3750   -4.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8608   -1.4183   -1.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6951   -4.0538   -0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8534   -2.9984    2.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0993   -4.3175    1.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3706   -3.9181    2.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0446   -0.5615    0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0624   -1.0342    3.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8312    0.4389    2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0625    0.5540    1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9165    0.5147    3.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8137   -1.4842    4.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5438   -1.1525    4.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0506   -2.7454    3.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8604   -3.1976    2.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3363   -2.9256   -0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7730   -1.0719   -0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2014    0.9558    1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8702    0.0075   -0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0236    1.8414   -2.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0489    0.1132   -2.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5736    1.0328   -1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.6007    3.8893    0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3423    2.5334    1.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4338    3.9520    1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2934    4.0337    0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7138    3.0014    0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9345    1.6178   -0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7331    3.2400   -0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0802    2.4301    2.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6972    2.8250    2.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4803    0.7967    3.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8298    0.8170    4.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5956   -1.1450    3.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8236   -2.5371    3.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1553   -1.5953    2.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5330    0.8082    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1211    0.5074    1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9215    0.2150   -0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0232   -3.0322    1.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0057   -1.5428    2.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0480   -1.5981    0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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 58156  1  0
 58157  1  0
 58158  1  0
M  END
Download

3D SDF for HMDB0036744 (alpha-Amyrin cerotate)


  Mrv0541 05061309182D          

 58 62  0  0  0  0            999 V2000
    6.0735   -1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7881   -1.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5013   -1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5013   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6437   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9305   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2159   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2159   -1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3602   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456   -1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9310   -1.8552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7881   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7881    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5013    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2159    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9305    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9305    1.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2159    2.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8297   -2.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8892   -2.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6437    3.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6437    2.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3583    1.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3583    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6437    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3583    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2177   -1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2177   -0.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5031   -1.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7899   -1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0753   -1.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4970    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607   -1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3538   -1.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684   -1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7830   -1.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4977   -1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2123   -1.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9269   -1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6414   -1.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3561   -1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0707   -1.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7853   -1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4999   -1.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2145   -1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9291   -1.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6437   -1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3583   -1.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7853   -3.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 36  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  9 10  1  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 29 30  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 41 42  1  0  0  0  0
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 43 44  1  0  0  0  0
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 45 46  1  0  0  0  0
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 51 52  1  0  0  0  0
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 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036744

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4C(C)C(C)CCC4(C)CCC32C)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C56H100O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-50(57)58-49-38-40-54(7)47(52(49,4)5)37-41-56(9)48(54)35-34-46-51-45(3)44(2)36-39-53(51,6)42-43-55(46,56)8/h34,44-45,47-49,51H,10-33,35-43H2,1-9H3

> <INCHI_KEY>
FCEBVFZAUVYHIN-UHFFFAOYSA-N

> <FORMULA>
C56H100O2

> <MOLECULAR_WEIGHT>
805.392

> <EXACT_MASS>
804.772332444

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
110.14854139840403

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl hexacosanoate

> <ALOGPS_LOGP>
11.37

> <JCHEM_LOGP>
18.756853362999998

> <ALOGPS_LOGS>
-7.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0427051849254685

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
251.5822

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl hexacosanoate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0036744 (alpha-Amyrin cerotate)

HMDB0036744
     RDKit          3D
alpha-Amyrin cerotate
158162  0  0  0  0  0  0  0  0999 V2000
   17.7631    1.1935    3.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2230   -1.9509    1.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
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 53148  1  0
 53149  1  0
 55150  1  0
 55151  1  0
 55152  1  0
 57153  1  0
 57154  1  0
 57155  1  0
 58156  1  0
 58157  1  0
 58158  1  0
M  END
Download

PDB for HMDB0036744 (alpha-Amyrin cerotate)

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      11.337  -2.693   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.671  -3.463   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.002  -2.693   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.002  -1.154   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.002  -0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.670  -1.154   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.336  -0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.336  -1.924   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.337   0.385   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.337  -1.154   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.006  -0.385   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.672  -1.154   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.672  -2.693   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.338  -3.463   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      12.671  -0.385   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.671   1.154   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.002   1.924   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.336   1.154   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.670   1.924   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.670   3.463   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.336   4.233   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.015  -4.640   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.006  -3.463   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.993  -4.640   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.002   5.772   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.002   4.233   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.335   3.463   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      19.335   1.924   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.002   1.154   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      19.335   0.385   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.006  -2.693   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.006  -1.154   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.672  -3.463   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.341  -2.693   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.007  -3.463   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.994   0.390   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.673  -2.693   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.660  -3.463   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.994  -2.693   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.328  -3.463   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.662  -2.693   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.996  -3.463   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.330  -2.693   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.664  -3.463   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -9.998  -2.693   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -11.332  -3.463   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -12.666  -2.693   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -14.000  -3.463   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -15.334  -2.693   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -16.668  -3.463   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -18.002  -2.693   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -19.335  -3.463   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -19.335  -5.002   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -18.002  -5.772   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -16.668  -5.002   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -15.334  -5.772   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -14.000  -5.002   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -12.666  -5.772   0.000  0.00  0.00           C+0
CONECT    1    2   10   23                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    7   15   36                                             
CONECT    5    6   29                                                       
CONECT    6    5    7                                                       
CONECT    7    4    6    8   18                                             
CONECT    8    7                                                            
CONECT    9   10                                                            
CONECT   10    1    9   11   15                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   23                                                  
CONECT   14   13   31                                                       
CONECT   15    4   10   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18    7   17   19                                                  
CONECT   19   18   20   29                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20                                                            
CONECT   22   23                                                            
CONECT   23    1   13   22   24                                             
CONECT   24   23                                                            
CONECT   25   26                                                            
CONECT   26   20   25   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29    5   19   28   30                                             
CONECT   30   29                                                            
CONECT   31   14   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   37                                                       
CONECT   36    4                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  124    0
END
Download

3D PDB for HMDB0036744 (alpha-Amyrin cerotate)

COMPND    HMDB0036744
HETATM    1  C1  UNL     1      17.763   1.193   3.642  1.00  0.00           C  
HETATM    2  C2  UNL     1      17.463   0.688   2.223  1.00  0.00           C  
HETATM    3  C3  UNL     1      17.797  -0.773   2.177  1.00  0.00           C  
HETATM    4  C4  UNL     1      17.552  -1.409   0.838  1.00  0.00           C  
HETATM    5  C5  UNL     1      16.132  -1.301   0.393  1.00  0.00           C  
HETATM    6  C6  UNL     1      15.223  -1.951   1.386  1.00  0.00           C  
HETATM    7  C7  UNL     1      13.768  -1.869   0.944  1.00  0.00           C  
HETATM    8  C8  UNL     1      13.279  -0.468   0.765  1.00  0.00           C  
HETATM    9  C9  UNL     1      11.826  -0.546   0.311  1.00  0.00           C  
HETATM   10  C10 UNL     1      11.252   0.825   0.081  1.00  0.00           C  
HETATM   11  C11 UNL     1       9.804   0.637  -0.390  1.00  0.00           C  
HETATM   12  C12 UNL     1       9.192   1.985  -0.662  1.00  0.00           C  
HETATM   13  C13 UNL     1       7.778   1.828  -1.138  1.00  0.00           C  
HETATM   14  C14 UNL     1       7.730   1.007  -2.380  1.00  0.00           C  
HETATM   15  C15 UNL     1       6.357   0.857  -2.989  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.326   0.241  -2.106  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.004   0.098  -2.841  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.423   1.383  -3.322  1.00  0.00           C  
HETATM   19  C19 UNL     1       3.065   2.385  -2.302  1.00  0.00           C  
HETATM   20  C20 UNL     1       1.986   2.140  -1.320  1.00  0.00           C  
HETATM   21  C21 UNL     1       0.597   2.026  -1.797  1.00  0.00           C  
HETATM   22  C22 UNL     1       0.135   0.944  -2.662  1.00  0.00           C  
HETATM   23  C23 UNL     1       0.163  -0.455  -2.067  1.00  0.00           C  
HETATM   24  C24 UNL     1      -0.246  -1.480  -3.076  1.00  0.00           C  
HETATM   25  C25 UNL     1      -1.579  -1.322  -3.686  1.00  0.00           C  
HETATM   26  C26 UNL     1      -2.764  -1.383  -2.873  1.00  0.00           C  
HETATM   27  O1  UNL     1      -3.820  -0.827  -3.344  1.00  0.00           O  
HETATM   28  O2  UNL     1      -2.908  -1.977  -1.636  1.00  0.00           O  
HETATM   29  C27 UNL     1      -4.109  -1.992  -0.942  1.00  0.00           C  
HETATM   30  C28 UNL     1      -4.756  -3.365  -0.815  1.00  0.00           C  
HETATM   31  C29 UNL     1      -6.168  -3.088  -0.344  1.00  0.00           C  
HETATM   32  C30 UNL     1      -6.232  -2.498   1.054  1.00  0.00           C  
HETATM   33  C31 UNL     1      -5.579  -3.462   2.056  1.00  0.00           C  
HETATM   34  C32 UNL     1      -5.453  -1.217   0.981  1.00  0.00           C  
HETATM   35  C33 UNL     1      -5.429  -0.500   2.288  1.00  0.00           C  
HETATM   36  C34 UNL     1      -6.881  -0.029   2.433  1.00  0.00           C  
HETATM   37  C35 UNL     1      -7.875  -1.144   2.452  1.00  0.00           C  
HETATM   38  C36 UNL     1      -7.820  -1.651   3.912  1.00  0.00           C  
HETATM   39  C37 UNL     1      -7.659  -2.270   1.503  1.00  0.00           C  
HETATM   40  C38 UNL     1      -8.697  -2.445   0.454  1.00  0.00           C  
HETATM   41  C39 UNL     1      -9.416  -1.244   0.056  1.00  0.00           C  
HETATM   42  C40 UNL     1      -9.689  -0.302   0.911  1.00  0.00           C  
HETATM   43  C41 UNL     1     -10.403   0.931   0.621  1.00  0.00           C  
HETATM   44  C42 UNL     1     -11.281   0.987  -0.580  1.00  0.00           C  
HETATM   45  C43 UNL     1     -10.676   0.952  -1.924  1.00  0.00           C  
HETATM   46  C44 UNL     1     -12.299   2.062  -0.403  1.00  0.00           C  
HETATM   47  C45 UNL     1     -12.575   2.942  -1.573  1.00  0.00           C  
HETATM   48  C46 UNL     1     -12.012   2.953   0.789  1.00  0.00           C  
HETATM   49  C47 UNL     1     -10.580   3.363   0.821  1.00  0.00           C  
HETATM   50  C48 UNL     1      -9.626   2.142   0.940  1.00  0.00           C  
HETATM   51  C49 UNL     1      -8.475   2.492   0.057  1.00  0.00           C  
HETATM   52  C50 UNL     1      -9.129   2.037   2.353  1.00  0.00           C  
HETATM   53  C51 UNL     1      -9.406   0.757   3.046  1.00  0.00           C  
HETATM   54  C52 UNL     1      -9.240  -0.516   2.339  1.00  0.00           C  
HETATM   55  C53 UNL     1     -10.235  -1.540   2.907  1.00  0.00           C  
HETATM   56  C54 UNL     1      -4.094  -1.294   0.377  1.00  0.00           C  
HETATM   57  C55 UNL     1      -3.655   0.149   0.115  1.00  0.00           C  
HETATM   58  C56 UNL     1      -3.043  -1.915   1.232  1.00  0.00           C  
HETATM   59  H1  UNL     1      18.847   0.970   3.850  1.00  0.00           H  
HETATM   60  H2  UNL     1      17.569   2.265   3.754  1.00  0.00           H  
HETATM   61  H3  UNL     1      17.121   0.636   4.352  1.00  0.00           H  
HETATM   62  H4  UNL     1      18.100   1.224   1.518  1.00  0.00           H  
HETATM   63  H5  UNL     1      16.391   0.866   2.006  1.00  0.00           H  
HETATM   64  H6  UNL     1      17.229  -1.287   2.973  1.00  0.00           H  
HETATM   65  H7  UNL     1      18.883  -0.884   2.434  1.00  0.00           H  
HETATM   66  H8  UNL     1      18.219  -0.918   0.094  1.00  0.00           H  
HETATM   67  H9  UNL     1      17.827  -2.488   0.930  1.00  0.00           H  
HETATM   68  H10 UNL     1      15.898  -0.205   0.262  1.00  0.00           H  
HETATM   69  H11 UNL     1      16.023  -1.760  -0.609  1.00  0.00           H  
HETATM   70  H12 UNL     1      15.296  -1.528   2.398  1.00  0.00           H  
HETATM   71  H13 UNL     1      15.457  -3.027   1.461  1.00  0.00           H  
HETATM   72  H14 UNL     1      13.178  -2.349   1.748  1.00  0.00           H  
HETATM   73  H15 UNL     1      13.679  -2.474   0.019  1.00  0.00           H  
HETATM   74  H16 UNL     1      13.262   0.074   1.750  1.00  0.00           H  
HETATM   75  H17 UNL     1      13.900   0.136   0.074  1.00  0.00           H  
HETATM   76  H18 UNL     1      11.752  -1.156  -0.608  1.00  0.00           H  
HETATM   77  H19 UNL     1      11.276  -1.088   1.111  1.00  0.00           H  
HETATM   78  H20 UNL     1      11.241   1.458   0.970  1.00  0.00           H  
HETATM   79  H21 UNL     1      11.798   1.328  -0.759  1.00  0.00           H  
HETATM   80  H22 UNL     1       9.835  -0.022  -1.297  1.00  0.00           H  
HETATM   81  H23 UNL     1       9.212   0.103   0.375  1.00  0.00           H  
HETATM   82  H24 UNL     1       9.215   2.532   0.312  1.00  0.00           H  
HETATM   83  H25 UNL     1       9.811   2.579  -1.373  1.00  0.00           H  
HETATM   84  H26 UNL     1       7.230   1.310  -0.296  1.00  0.00           H  
HETATM   85  H27 UNL     1       7.310   2.818  -1.364  1.00  0.00           H  
HETATM   86  H28 UNL     1       8.062  -0.036  -2.133  1.00  0.00           H  
HETATM   87  H29 UNL     1       8.379   1.443  -3.161  1.00  0.00           H  
HETATM   88  H30 UNL     1       6.022   1.829  -3.446  1.00  0.00           H  
HETATM   89  H31 UNL     1       6.462   0.165  -3.877  1.00  0.00           H  
HETATM   90  H32 UNL     1       5.173   0.839  -1.182  1.00  0.00           H  
HETATM   91  H33 UNL     1       5.604  -0.783  -1.784  1.00  0.00           H  
HETATM   92  H34 UNL     1       4.205  -0.526  -3.746  1.00  0.00           H  
HETATM   93  H35 UNL     1       3.316  -0.418  -2.161  1.00  0.00           H  
HETATM   94  H36 UNL     1       2.591   1.117  -4.014  1.00  0.00           H  
HETATM   95  H37 UNL     1       4.174   1.859  -4.048  1.00  0.00           H  
HETATM   96  H38 UNL     1       2.826   3.371  -2.850  1.00  0.00           H  
HETATM   97  H39 UNL     1       3.975   2.702  -1.700  1.00  0.00           H  
HETATM   98  H40 UNL     1       1.993   3.033  -0.603  1.00  0.00           H  
HETATM   99  H41 UNL     1       2.278   1.294  -0.629  1.00  0.00           H  
HETATM  100  H42 UNL     1      -0.145   2.115  -0.927  1.00  0.00           H  
HETATM  101  H43 UNL     1       0.367   3.012  -2.350  1.00  0.00           H  
HETATM  102  H44 UNL     1      -1.022   1.125  -2.750  1.00  0.00           H  
HETATM  103  H45 UNL     1       0.409   0.956  -3.725  1.00  0.00           H  
HETATM  104  H46 UNL     1      -0.624  -0.515  -1.244  1.00  0.00           H  
HETATM  105  H47 UNL     1       1.104  -0.640  -1.556  1.00  0.00           H  
HETATM  106  H48 UNL     1      -0.083  -2.516  -2.652  1.00  0.00           H  
HETATM  107  H49 UNL     1       0.505  -1.442  -3.922  1.00  0.00           H  
HETATM  108  H50 UNL     1      -1.646  -2.129  -4.499  1.00  0.00           H  
HETATM  109  H51 UNL     1      -1.536  -0.375  -4.317  1.00  0.00           H  
HETATM  110  H52 UNL     1      -4.861  -1.418  -1.575  1.00  0.00           H  
HETATM  111  H53 UNL     1      -4.194  -4.092  -0.260  1.00  0.00           H  
HETATM  112  H54 UNL     1      -4.861  -3.737  -1.858  1.00  0.00           H  
HETATM  113  H55 UNL     1      -6.508  -2.300  -1.045  1.00  0.00           H  
HETATM  114  H56 UNL     1      -6.695  -4.054  -0.428  1.00  0.00           H  
HETATM  115  H57 UNL     1      -4.853  -2.998   2.710  1.00  0.00           H  
HETATM  116  H58 UNL     1      -5.099  -4.317   1.548  1.00  0.00           H  
HETATM  117  H59 UNL     1      -6.371  -3.918   2.702  1.00  0.00           H  
HETATM  118  H60 UNL     1      -6.045  -0.562   0.268  1.00  0.00           H  
HETATM  119  H61 UNL     1      -5.062  -1.034   3.151  1.00  0.00           H  
HETATM  120  H62 UNL     1      -4.831   0.439   2.149  1.00  0.00           H  
HETATM  121  H63 UNL     1      -7.063   0.554   1.522  1.00  0.00           H  
HETATM  122  H64 UNL     1      -6.916   0.515   3.375  1.00  0.00           H  
HETATM  123  H65 UNL     1      -6.814  -1.484   4.347  1.00  0.00           H  
HETATM  124  H66 UNL     1      -8.544  -1.153   4.553  1.00  0.00           H  
HETATM  125  H67 UNL     1      -8.051  -2.745   3.960  1.00  0.00           H  
HETATM  126  H68 UNL     1      -7.860  -3.198   2.164  1.00  0.00           H  
HETATM  127  H69 UNL     1      -8.336  -2.926  -0.481  1.00  0.00           H  
HETATM  128  H70 UNL     1      -9.516  -3.196   0.744  1.00  0.00           H  
HETATM  129  H71 UNL     1      -9.773  -1.072  -0.967  1.00  0.00           H  
HETATM  130  H72 UNL     1     -11.201   0.956   1.459  1.00  0.00           H  
HETATM  131  H73 UNL     1     -11.870   0.007  -0.537  1.00  0.00           H  
HETATM  132  H74 UNL     1     -11.024   1.841  -2.487  1.00  0.00           H  
HETATM  133  H75 UNL     1     -11.049   0.113  -2.593  1.00  0.00           H  
HETATM  134  H76 UNL     1      -9.574   1.033  -1.979  1.00  0.00           H  
HETATM  135  H77 UNL     1     -13.322   1.624  -0.143  1.00  0.00           H  
HETATM  136  H78 UNL     1     -13.397   3.675  -1.368  1.00  0.00           H  
HETATM  137  H79 UNL     1     -11.741   3.549  -1.941  1.00  0.00           H  
HETATM  138  H80 UNL     1     -12.957   2.323  -2.404  1.00  0.00           H  
HETATM  139  H81 UNL     1     -12.601   3.889   0.608  1.00  0.00           H  
HETATM  140  H82 UNL     1     -12.342   2.533   1.746  1.00  0.00           H  
HETATM  141  H83 UNL     1     -10.434   3.952   1.774  1.00  0.00           H  
HETATM  142  H84 UNL     1     -10.293   4.034   0.012  1.00  0.00           H  
HETATM  143  H85 UNL     1      -7.714   3.001   0.688  1.00  0.00           H  
HETATM  144  H86 UNL     1      -7.934   1.618  -0.382  1.00  0.00           H  
HETATM  145  H87 UNL     1      -8.733   3.240  -0.726  1.00  0.00           H  
HETATM  146  H88 UNL     1      -8.080   2.430   2.489  1.00  0.00           H  
HETATM  147  H89 UNL     1      -9.697   2.825   2.953  1.00  0.00           H  
HETATM  148  H90 UNL     1     -10.480   0.797   3.413  1.00  0.00           H  
HETATM  149  H91 UNL     1      -8.830   0.817   4.019  1.00  0.00           H  
HETATM  150  H92 UNL     1     -10.596  -1.145   3.901  1.00  0.00           H  
HETATM  151  H93 UNL     1      -9.824  -2.537   3.013  1.00  0.00           H  
HETATM  152  H94 UNL     1     -11.155  -1.595   2.288  1.00  0.00           H  
HETATM  153  H95 UNL     1      -4.533   0.808   0.001  1.00  0.00           H  
HETATM  154  H96 UNL     1      -3.121   0.507   1.044  1.00  0.00           H  
HETATM  155  H97 UNL     1      -2.921   0.215  -0.697  1.00  0.00           H  
HETATM  156  H98 UNL     1      -3.023  -3.032   1.155  1.00  0.00           H  
HETATM  157  H99 UNL     1      -3.006  -1.543   2.273  1.00  0.00           H  
HETATM  158  HA0 UNL     1      -2.048  -1.598   0.794  1.00  0.00           H  
CONECT    1    2   59   60   61
CONECT    2    3   62   63
CONECT    3    4   64   65
CONECT    4    5   66   67
CONECT    5    6   68   69
CONECT    6    7   70   71
CONECT    7    8   72   73
CONECT    8    9   74   75
CONECT    9   10   76   77
CONECT   10   11   78   79
CONECT   11   12   80   81
CONECT   12   13   82   83
CONECT   13   14   84   85
CONECT   14   15   86   87
CONECT   15   16   88   89
CONECT   16   17   90   91
CONECT   17   18   92   93
CONECT   18   19   94   95
CONECT   19   20   96   97
CONECT   20   21   98   99
CONECT   21   22  100  101
CONECT   22   23  102  103
CONECT   23   24  104  105
CONECT   24   25  106  107
CONECT   25   26  108  109
CONECT   26   27   27   28
CONECT   28   29
CONECT   29   30   56  110
CONECT   30   31  111  112
CONECT   31   32  113  114
CONECT   32   33   34   39
CONECT   33  115  116  117
CONECT   34   35   56  118
CONECT   35   36  119  120
CONECT   36   37  121  122
CONECT   37   38   39   54
CONECT   38  123  124  125
CONECT   39   40  126
CONECT   40   41  127  128
CONECT   41   42   42  129
CONECT   42   43   54
CONECT   43   44   50  130
CONECT   44   45   46  131
CONECT   45  132  133  134
CONECT   46   47   48  135
CONECT   47  136  137  138
CONECT   48   49  139  140
CONECT   49   50  141  142
CONECT   50   51   52
CONECT   51  143  144  145
CONECT   52   53  146  147
CONECT   53   54  148  149
CONECT   54   55
CONECT   55  150  151  152
CONECT   56   57   58
CONECT   57  153  154  155
CONECT   58  156  157  158
END
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SMILES for HMDB0036744 (alpha-Amyrin cerotate)

CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4C(C)C(C)CCC4(C)CCC32C)C1(C)C
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INCHI for HMDB0036744 (alpha-Amyrin cerotate)

InChI=1S/C56H100O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-50(57)58-49-38-40-54(7)47(52(49,4)5)37-41-56(9)48(54)35-34-46-51-45(3)44(2)36-39-53(51,6)42-43-55(46,56)8/h34,44-45,47-49,51H,10-33,35-43H2,1-9H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
a-Amyrin cerotateGenerator
a-Amyrin cerotic acidGenerator
alpha-Amyrin cerotic acidGenerator
Α-amyrin cerotateGenerator
Α-amyrin cerotic acidGenerator
4,4,6a,6b,8a,11,12,14b-Octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl hexacosanoic acidHMDB
Chemical FormulaC56H100O2
Average Molecular Weight805.392
Monoisotopic Molecular Weight804.772332444
IUPAC Name4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl hexacosanoate
Traditional Name4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl hexacosanoate
CAS Registry Number307319-21-7
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4C(C)C(C)CCC4(C)CCC32C)C1(C)C
InChI Identifier
InChI=1S/C56H100O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-50(57)58-49-38-40-54(7)47(52(49,4)5)37-41-56(9)48(54)35-34-46-51-45(3)44(2)36-39-53(51,6)42-43-55(46,56)8/h34,44-45,47-49,51H,10-33,35-43H2,1-9H3
InChI KeyFCEBVFZAUVYHIN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • Fatty acid ester
  • Fatty acyl
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility1.2e-18 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.0e-05 g/LALOGPS
logP11.37ALOGPS
logP18.76ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity251.58 m³·mol⁻¹ChemAxon
Polarizability110.15 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+298.40331661259
DarkChem[M-H]-292.05431661259
DeepCCS[M-2H]-320.39430932474
DeepCCS[M+Na]+294.58430932474
AllCCS[M+H]+301.932859911
AllCCS[M+H-H2O]+302.132859911
AllCCS[M+NH4]+301.732859911
AllCCS[M+Na]+301.632859911
AllCCS[M-H]-233.332859911
AllCCS[M+Na-2H]-241.032859911
AllCCS[M+HCOO]-249.332859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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, 2022.6.94 minutes32390414
Predicted by Siyang on May 30, 202259.789 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.03 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid7001.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid1802.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid676.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid778.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1463.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid2705.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid2483.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)159.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid5237.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid1481.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid4601.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid2090.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1277.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate1204.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA1469.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water12.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
alpha-Amyrin cerotateCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4C(C)C(C)CCC4(C)CCC32C)C1(C)C4982.0Standard polar33892256
alpha-Amyrin cerotateCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4C(C)C(C)CCC4(C)CCC32C)C1(C)C5688.1Standard non polar33892256
alpha-Amyrin cerotateCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4C(C)C(C)CCC4(C)CCC32C)C1(C)C5707.7Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Amyrin cerotate 10V, Positive-QTOFsplash10-0a6r-0007800390-f75b762e424828b0439b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Amyrin cerotate 20V, Positive-QTOFsplash10-056r-1109600100-1f8cb48da8899f5e81522016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Amyrin cerotate 40V, Positive-QTOFsplash10-05r1-1009100200-6b58150f79c6554ac4b12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Amyrin cerotate 10V, Negative-QTOFsplash10-0ufr-0002500090-071f158ddac769018dbf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Amyrin cerotate 20V, Negative-QTOFsplash10-004i-0004900020-3f38c591fd9097a952a12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Amyrin cerotate 40V, Negative-QTOFsplash10-0a6u-2004900000-898b2f32230711d4a7e52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Amyrin cerotate 10V, Positive-QTOFsplash10-0a4i-4020700390-b3cfc23805b3b87a53ec2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Amyrin cerotate 20V, Positive-QTOFsplash10-0a4i-8398230120-123ba3da38c0f2e98e072021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Amyrin cerotate 40V, Positive-QTOFsplash10-052f-9331100000-b2c4d85e31146fdca3f02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Amyrin cerotate 10V, Negative-QTOFsplash10-0udi-0000000090-9350f76b4f65807afc242021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Amyrin cerotate 20V, Negative-QTOFsplash10-0udi-0003200090-a3c18a785ceed8b825d02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Amyrin cerotate 40V, Negative-QTOFsplash10-0ufr-2302910820-43ad5f9545f5f1ae7d3f2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB015682
KNApSAcK IDNot Available
Chemspider ID35014231
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14486527
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1856871
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.