Hmdb loader

Showing metabocard for alpha-Amyrin tetratriacontanoate (HMDB0036743)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:54:46 UTC
Update Date2022-03-07 02:55:02 UTC
HMDB IDHMDB0036743
Secondary Accession Numbers
  • HMDB36743
Metabolite Identification
Common Namealpha-Amyrin tetratriacontanoate
Descriptionalpha-Amyrin tetratriacontanoate 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 tetratriacontanoate.
Structure
Data?1563862919
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036743 (alpha-Amyrin tetratriacontanoate)


  Mrv0541 05061309182D          

 66 70  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
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    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
    5.3602   -1.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8892   -2.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
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  2  3  1  0  0  0  0
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 65 66  1  0  0  0  0
M  END
Download

3D MOL for HMDB0036743 (alpha-Amyrin tetratriacontanoate)

HMDB0036743
     RDKit          3D
alpha-Amyrin tetratriacontanoate
182186  0  0  0  0  0  0  0  0999 V2000
   20.4678   -0.3352   -3.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2137   -0.3149   -2.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5862    0.8211   -1.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1478    0.4620   -1.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3356    1.5005   -0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9386    1.6232    1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4023    2.5737    2.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0325    2.4126    2.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8646    2.5684    1.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6283    2.3052    2.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.4170    1.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2360    1.4712    0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3944    0.0467    1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4350   -0.5556    1.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9888   -0.5808    1.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8146   -1.3290    0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1137   -2.4399    0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4979   -3.2656    1.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4582   -2.5812    2.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5373   -1.3499    2.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1578   -1.8392    2.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2808   -2.7951    0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0354    2.3176   -0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.5524    0.8705    1.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -16.8332   -0.0483    0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9918    0.7875    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7460    0.1679    2.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9295    1.4027    2.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4611    1.1833    2.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8373    0.5020    3.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7987    2.4805    1.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7378    2.5898    0.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3366    1.3922    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6901    1.6469   -1.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3240    0.9024   -2.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0066    1.5317   -3.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1604    1.8672   -2.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5578   -0.9703   -3.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2364    0.7187   -3.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1814   -0.7148   -4.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2719   -0.0652   -2.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0427   -1.2663   -1.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1038    0.7522   -0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7864    1.7494   -1.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0543   -0.5134   -0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6588    0.4087   -2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3002    2.4661   -0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3118    1.0504   -0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9649    0.5969    1.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0276    1.9273    0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1188    2.4919    2.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6024    3.6536    1.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9140    1.4193    3.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8519    3.1438    3.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8016    3.6604    1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7825    2.0181    0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7614    1.3394    3.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6678    3.0999    3.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2542    3.4673    1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5255    2.2704    2.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9908    1.7582   -0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0036743 (alpha-Amyrin tetratriacontanoate)


  Mrv0541 05061309182D          

 66 70  0  0  0  0            999 V2000
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   -3.9269   -3.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2123   -2.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4977   -3.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7830   -2.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684   -3.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  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
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  5  6  1  0  0  0  0
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 65 66  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036743

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C64H116O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-58(65)66-57-46-48-62(7)55(60(57,4)5)45-49-64(9)56(62)43-42-54-59-53(3)52(2)44-47-61(59,6)50-51-63(54,64)8/h42,52-53,55-57,59H,10-41,43-51H2,1-9H3

> <INCHI_KEY>
JQGZKTFAYYVRDZ-UHFFFAOYSA-N

> <FORMULA>
C64H116O2

> <MOLECULAR_WEIGHT>
917.6046

> <EXACT_MASS>
916.897532956

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
126.81079668126372

> <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 tetratriacontanoate

> <ALOGPS_LOGP>
11.43

> <JCHEM_LOGP>
22.313402683

> <ALOGPS_LOGS>
-7.82

> <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>
288.3902

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e-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 tetratriacontanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0036743 (alpha-Amyrin tetratriacontanoate)

HMDB0036743
     RDKit          3D
alpha-Amyrin tetratriacontanoate
182186  0  0  0  0  0  0  0  0999 V2000
   20.4678   -0.3352   -3.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2137   -0.3149   -2.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5862    0.8211   -1.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1478    0.4620   -1.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3356    1.5005   -0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9386    1.6232    1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4023    2.5737    2.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0325    2.4126    2.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8646    2.5684    1.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6283    2.3052    2.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.4170    1.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2360    1.4712    0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3944    0.0467    1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4350   -0.5556    1.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9888   -0.5808    1.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8146   -1.3290    0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3602   -1.4536   -0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5748   -2.2123    0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1137   -2.4399    0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4979   -3.2656    1.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4582   -2.5812    2.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5373   -1.3499    2.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1578   -1.8392    2.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0645   -0.8147    2.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7203   -1.4726    2.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5905   -2.0163    0.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2808   -2.7951    0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0428   -3.3318   -0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2217   -2.2655   -1.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3329   -2.8850   -2.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7730   -1.9474   -3.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1951   -1.6082   -3.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9355   -1.0626   -2.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3581   -0.8441   -3.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5975   -0.9058   -4.5207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3646   -0.5897   -2.4483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7259   -0.3962   -2.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5576   -1.6140   -2.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9710   -1.2868   -2.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0145   -0.2591   -0.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3016   -1.0152    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2120    0.9433   -1.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2002    2.1005   -1.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0354    2.3176   -0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8283    1.1036    0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5524    0.8705    1.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4687   -0.0350   -0.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1490   -1.2925   -0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4841   -1.0290    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0619    0.1509    0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4314    0.1786    0.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5294    0.3834   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4011   -0.4695   -1.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8332   -0.0483    0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9918    0.7875    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7460    0.1679    2.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9295    1.4027    2.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4611    1.1833    2.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8373    0.5020    3.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7987    2.4805    1.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7378    2.5898    0.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3366    1.3922    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6901    1.6469   -1.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3240    0.9024   -2.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0066    1.5317   -3.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1604    1.8672   -2.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5578   -0.9703   -3.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2364    0.7187   -3.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1814   -0.7148   -4.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2719   -0.0652   -2.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0427   -1.2663   -1.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1038    0.7522   -0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7864    1.7494   -1.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0543   -0.5134   -0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6588    0.4087   -2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3002    2.4661   -0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3118    1.0504   -0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9649    0.5969    1.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0276    1.9273    0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1188    2.4919    2.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6024    3.6536    1.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9140    1.4193    3.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8519    3.1438    3.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8016    3.6604    1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7825    2.0181    0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7614    1.3394    3.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6678    3.0999    3.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2542    3.4673    1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5255    2.2704    2.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9908    1.7582   -0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2552    1.6000    0.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3142   -0.5361    0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4242   -0.2072    1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7086   -1.6099    2.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4276   -0.0612    2.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5196    0.4004    1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4478   -1.1722    2.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1688   -2.3946    0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4216   -0.9153   -0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9038   -0.4752   -0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2995   -2.0285   -1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9896   -3.1990    1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5253   -1.5959    1.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6071   -1.4920    0.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1495   -3.0987   -0.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1953   -4.1436    1.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5247   -3.6600    1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9575   -3.2961    3.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4281   -2.3606    3.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5750   -0.9744    3.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9131   -0.5636    2.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0795   -2.3321    1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9152   -2.6279    3.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2661   -0.0008    1.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0180   -0.3889    3.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9479   -0.7072    2.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5945   -2.2621    3.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5010   -1.1626    0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116   -2.6261    0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4033   -3.6611    1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5284   -2.1621    1.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8903   -3.9588   -0.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350   -4.0072   -0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7599   -1.6561   -1.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9952   -1.5618   -1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6866   -3.2888   -3.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9734   -3.8013   -2.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5311   -2.3865   -4.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1772   -0.9899   -3.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7516   -2.5359   -4.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3590   -0.8499   -4.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5504   -0.1158   -2.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0343   -1.8007   -1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6533   -0.4416   -3.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0823   -2.2238   -1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6159   -2.3272   -3.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3837   -2.2427   -1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6170   -1.0234   -2.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3778   -0.5390    1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2041   -0.9219   -0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5085   -2.0881    0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6032    1.2811   -0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5783    2.9995   -1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7531    1.8744   -2.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3276    2.6471    0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6801    3.1958   -0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5750    1.3291    1.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6066   -0.2205    1.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2799    1.3594    2.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8915    0.2365   -1.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3180   -1.9058   -1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5300   -1.9543    0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0605   -1.9348    0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6710   -0.8199    1.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6988    1.4682   -0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2723   -1.1591   -1.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3761    0.1739   -2.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5112   -1.1320   -1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0537   -1.1150    0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8180    0.8085    0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6585    1.8400   -0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3669    0.3440   -0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7738    0.3571    2.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3686   -0.7165    2.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2818    2.2637    1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0207    1.6075    3.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0656   -0.2329    2.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3742    1.2879    3.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6106    0.0068    3.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6335    3.2241    1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4364    2.8399    2.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9970    3.4581    0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8077    3.0120    1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0335    2.4003   -1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6975    2.1574   -1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8513    0.7308   -1.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7913    0.9013   -4.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1854    1.5250   -4.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2507    2.5820   -3.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5165    2.9151   -2.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7817    1.7357   -1.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3873    1.7093   -2.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0036743 (alpha-Amyrin tetratriacontanoate)

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      13.990   0.398   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
HETATM   59  C   UNK     0     -11.332  -5.002   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -9.998  -5.772   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -8.664  -5.002   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -7.330  -5.772   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -5.996  -5.002   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -4.662  -5.772   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -3.328  -5.002   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -1.994  -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   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  140    0
END
Download

3D PDB for HMDB0036743 (alpha-Amyrin tetratriacontanoate)

COMPND    HMDB0036743
HETATM    1  C1  UNL     1      20.468  -0.335  -3.379  1.00  0.00           C  
HETATM    2  C2  UNL     1      21.214  -0.315  -2.058  1.00  0.00           C  
HETATM    3  C3  UNL     1      20.586   0.821  -1.218  1.00  0.00           C  
HETATM    4  C4  UNL     1      19.148   0.462  -1.061  1.00  0.00           C  
HETATM    5  C5  UNL     1      18.336   1.501  -0.273  1.00  0.00           C  
HETATM    6  C6  UNL     1      18.939   1.623   1.068  1.00  0.00           C  
HETATM    7  C7  UNL     1      18.402   2.574   2.058  1.00  0.00           C  
HETATM    8  C8  UNL     1      17.033   2.413   2.534  1.00  0.00           C  
HETATM    9  C9  UNL     1      15.865   2.568   1.654  1.00  0.00           C  
HETATM   10  C10 UNL     1      14.628   2.305   2.553  1.00  0.00           C  
HETATM   11  C11 UNL     1      13.345   2.417   1.814  1.00  0.00           C  
HETATM   12  C12 UNL     1      13.236   1.471   0.644  1.00  0.00           C  
HETATM   13  C13 UNL     1      13.394   0.047   1.004  1.00  0.00           C  
HETATM   14  C14 UNL     1      12.435  -0.556   1.944  1.00  0.00           C  
HETATM   15  C15 UNL     1      10.989  -0.581   1.513  1.00  0.00           C  
HETATM   16  C16 UNL     1      10.815  -1.329   0.218  1.00  0.00           C  
HETATM   17  C17 UNL     1       9.360  -1.454  -0.212  1.00  0.00           C  
HETATM   18  C18 UNL     1       8.575  -2.212   0.809  1.00  0.00           C  
HETATM   19  C19 UNL     1       7.114  -2.440   0.403  1.00  0.00           C  
HETATM   20  C20 UNL     1       6.498  -3.266   1.527  1.00  0.00           C  
HETATM   21  C21 UNL     1       6.458  -2.581   2.840  1.00  0.00           C  
HETATM   22  C22 UNL     1       5.537  -1.350   2.873  1.00  0.00           C  
HETATM   23  C23 UNL     1       4.158  -1.839   2.579  1.00  0.00           C  
HETATM   24  C24 UNL     1       3.064  -0.815   2.642  1.00  0.00           C  
HETATM   25  C25 UNL     1       1.720  -1.473   2.352  1.00  0.00           C  
HETATM   26  C26 UNL     1       1.590  -2.016   0.969  1.00  0.00           C  
HETATM   27  C27 UNL     1       0.281  -2.795   0.868  1.00  0.00           C  
HETATM   28  C28 UNL     1       0.043  -3.332  -0.504  1.00  0.00           C  
HETATM   29  C29 UNL     1      -0.222  -2.265  -1.541  1.00  0.00           C  
HETATM   30  C30 UNL     1      -0.333  -2.885  -2.894  1.00  0.00           C  
HETATM   31  C31 UNL     1      -0.773  -1.947  -3.948  1.00  0.00           C  
HETATM   32  C32 UNL     1      -2.195  -1.608  -3.963  1.00  0.00           C  
HETATM   33  C33 UNL     1      -2.935  -1.063  -2.819  1.00  0.00           C  
HETATM   34  C34 UNL     1      -4.358  -0.844  -3.324  1.00  0.00           C  
HETATM   35  O1  UNL     1      -4.597  -0.906  -4.521  1.00  0.00           O  
HETATM   36  O2  UNL     1      -5.365  -0.590  -2.448  1.00  0.00           O  
HETATM   37  C35 UNL     1      -6.726  -0.396  -2.856  1.00  0.00           C  
HETATM   38  C36 UNL     1      -7.558  -1.614  -2.514  1.00  0.00           C  
HETATM   39  C37 UNL     1      -8.971  -1.287  -2.141  1.00  0.00           C  
HETATM   40  C38 UNL     1      -9.014  -0.259  -0.990  1.00  0.00           C  
HETATM   41  C39 UNL     1      -8.302  -1.015   0.141  1.00  0.00           C  
HETATM   42  C40 UNL     1      -8.212   0.943  -1.295  1.00  0.00           C  
HETATM   43  C41 UNL     1      -9.200   2.100  -1.502  1.00  0.00           C  
HETATM   44  C42 UNL     1     -10.035   2.318  -0.273  1.00  0.00           C  
HETATM   45  C43 UNL     1     -10.828   1.104   0.153  1.00  0.00           C  
HETATM   46  C44 UNL     1     -10.552   0.870   1.608  1.00  0.00           C  
HETATM   47  C45 UNL     1     -10.469  -0.035  -0.732  1.00  0.00           C  
HETATM   48  C46 UNL     1     -11.149  -1.292  -0.326  1.00  0.00           C  
HETATM   49  C47 UNL     1     -12.484  -1.029   0.212  1.00  0.00           C  
HETATM   50  C48 UNL     1     -13.062   0.151   0.391  1.00  0.00           C  
HETATM   51  C49 UNL     1     -14.431   0.179   0.955  1.00  0.00           C  
HETATM   52  C50 UNL     1     -15.529   0.383  -0.040  1.00  0.00           C  
HETATM   53  C51 UNL     1     -15.401  -0.469  -1.265  1.00  0.00           C  
HETATM   54  C52 UNL     1     -16.833  -0.048   0.642  1.00  0.00           C  
HETATM   55  C53 UNL     1     -17.992   0.788   0.081  1.00  0.00           C  
HETATM   56  C54 UNL     1     -16.746   0.168   2.132  1.00  0.00           C  
HETATM   57  C55 UNL     1     -15.930   1.403   2.454  1.00  0.00           C  
HETATM   58  C56 UNL     1     -14.461   1.183   2.050  1.00  0.00           C  
HETATM   59  C57 UNL     1     -13.837   0.502   3.273  1.00  0.00           C  
HETATM   60  C58 UNL     1     -13.799   2.480   1.801  1.00  0.00           C  
HETATM   61  C59 UNL     1     -12.738   2.590   0.796  1.00  0.00           C  
HETATM   62  C60 UNL     1     -12.337   1.392   0.030  1.00  0.00           C  
HETATM   63  C61 UNL     1     -12.690   1.647  -1.443  1.00  0.00           C  
HETATM   64  C62 UNL     1      -7.324   0.902  -2.492  1.00  0.00           C  
HETATM   65  C63 UNL     1      -8.007   1.532  -3.724  1.00  0.00           C  
HETATM   66  C64 UNL     1      -6.160   1.867  -2.209  1.00  0.00           C  
HETATM   67  H1  UNL     1      19.558  -0.970  -3.325  1.00  0.00           H  
HETATM   68  H2  UNL     1      20.236   0.719  -3.629  1.00  0.00           H  
HETATM   69  H3  UNL     1      21.181  -0.715  -4.147  1.00  0.00           H  
HETATM   70  H4  UNL     1      22.272  -0.065  -2.185  1.00  0.00           H  
HETATM   71  H5  UNL     1      21.043  -1.266  -1.497  1.00  0.00           H  
HETATM   72  H6  UNL     1      21.104   0.752  -0.223  1.00  0.00           H  
HETATM   73  H7  UNL     1      20.786   1.749  -1.755  1.00  0.00           H  
HETATM   74  H8  UNL     1      19.054  -0.513  -0.558  1.00  0.00           H  
HETATM   75  H9  UNL     1      18.659   0.409  -2.061  1.00  0.00           H  
HETATM   76  H10 UNL     1      18.300   2.466  -0.774  1.00  0.00           H  
HETATM   77  H11 UNL     1      17.312   1.050  -0.295  1.00  0.00           H  
HETATM   78  H12 UNL     1      18.965   0.597   1.583  1.00  0.00           H  
HETATM   79  H13 UNL     1      20.028   1.927   0.916  1.00  0.00           H  
HETATM   80  H14 UNL     1      19.119   2.492   2.962  1.00  0.00           H  
HETATM   81  H15 UNL     1      18.602   3.654   1.739  1.00  0.00           H  
HETATM   82  H16 UNL     1      16.914   1.419   3.099  1.00  0.00           H  
HETATM   83  H17 UNL     1      16.852   3.144   3.409  1.00  0.00           H  
HETATM   84  H18 UNL     1      15.802   3.660   1.375  1.00  0.00           H  
HETATM   85  H19 UNL     1      15.783   2.018   0.741  1.00  0.00           H  
HETATM   86  H20 UNL     1      14.761   1.339   3.080  1.00  0.00           H  
HETATM   87  H21 UNL     1      14.668   3.100   3.324  1.00  0.00           H  
HETATM   88  H22 UNL     1      13.254   3.467   1.458  1.00  0.00           H  
HETATM   89  H23 UNL     1      12.526   2.270   2.549  1.00  0.00           H  
HETATM   90  H24 UNL     1      13.991   1.758  -0.105  1.00  0.00           H  
HETATM   91  H25 UNL     1      12.255   1.600   0.136  1.00  0.00           H  
HETATM   92  H26 UNL     1      13.314  -0.536   0.036  1.00  0.00           H  
HETATM   93  H27 UNL     1      14.424  -0.207   1.357  1.00  0.00           H  
HETATM   94  H28 UNL     1      12.709  -1.610   2.162  1.00  0.00           H  
HETATM   95  H29 UNL     1      12.428  -0.061   2.955  1.00  0.00           H  
HETATM   96  H30 UNL     1      10.520   0.400   1.490  1.00  0.00           H  
HETATM   97  H31 UNL     1      10.448  -1.172   2.300  1.00  0.00           H  
HETATM   98  H32 UNL     1      11.169  -2.395   0.347  1.00  0.00           H  
HETATM   99  H33 UNL     1      11.422  -0.915  -0.606  1.00  0.00           H  
HETATM  100  H34 UNL     1       8.904  -0.475  -0.404  1.00  0.00           H  
HETATM  101  H35 UNL     1       9.300  -2.028  -1.164  1.00  0.00           H  
HETATM  102  H36 UNL     1       8.990  -3.199   1.048  1.00  0.00           H  
HETATM  103  H37 UNL     1       8.525  -1.596   1.755  1.00  0.00           H  
HETATM  104  H38 UNL     1       6.607  -1.492   0.232  1.00  0.00           H  
HETATM  105  H39 UNL     1       7.149  -3.099  -0.484  1.00  0.00           H  
HETATM  106  H40 UNL     1       7.195  -4.144   1.643  1.00  0.00           H  
HETATM  107  H41 UNL     1       5.525  -3.660   1.232  1.00  0.00           H  
HETATM  108  H42 UNL     1       5.957  -3.296   3.559  1.00  0.00           H  
HETATM  109  H43 UNL     1       7.428  -2.361   3.284  1.00  0.00           H  
HETATM  110  H44 UNL     1       5.575  -0.974   3.907  1.00  0.00           H  
HETATM  111  H45 UNL     1       5.913  -0.564   2.207  1.00  0.00           H  
HETATM  112  H46 UNL     1       4.079  -2.332   1.587  1.00  0.00           H  
HETATM  113  H47 UNL     1       3.915  -2.628   3.329  1.00  0.00           H  
HETATM  114  H48 UNL     1       3.266  -0.001   1.935  1.00  0.00           H  
HETATM  115  H49 UNL     1       3.018  -0.389   3.651  1.00  0.00           H  
HETATM  116  H50 UNL     1       0.948  -0.707   2.548  1.00  0.00           H  
HETATM  117  H51 UNL     1       1.595  -2.262   3.133  1.00  0.00           H  
HETATM  118  H52 UNL     1       1.501  -1.163   0.247  1.00  0.00           H  
HETATM  119  H53 UNL     1       2.412  -2.626   0.600  1.00  0.00           H  
HETATM  120  H54 UNL     1       0.403  -3.661   1.557  1.00  0.00           H  
HETATM  121  H55 UNL     1      -0.528  -2.162   1.247  1.00  0.00           H  
HETATM  122  H56 UNL     1       0.890  -3.959  -0.856  1.00  0.00           H  
HETATM  123  H57 UNL     1      -0.835  -4.007  -0.464  1.00  0.00           H  
HETATM  124  H58 UNL     1       0.760  -1.656  -1.560  1.00  0.00           H  
HETATM  125  H59 UNL     1      -0.995  -1.562  -1.309  1.00  0.00           H  
HETATM  126  H60 UNL     1       0.687  -3.289  -3.164  1.00  0.00           H  
HETATM  127  H61 UNL     1      -0.973  -3.801  -2.879  1.00  0.00           H  
HETATM  128  H62 UNL     1      -0.531  -2.387  -4.969  1.00  0.00           H  
HETATM  129  H63 UNL     1      -0.177  -0.990  -3.927  1.00  0.00           H  
HETATM  130  H64 UNL     1      -2.752  -2.536  -4.337  1.00  0.00           H  
HETATM  131  H65 UNL     1      -2.359  -0.850  -4.819  1.00  0.00           H  
HETATM  132  H66 UNL     1      -2.550  -0.116  -2.465  1.00  0.00           H  
HETATM  133  H67 UNL     1      -3.034  -1.801  -1.966  1.00  0.00           H  
HETATM  134  H68 UNL     1      -6.653  -0.442  -3.985  1.00  0.00           H  
HETATM  135  H69 UNL     1      -7.082  -2.224  -1.690  1.00  0.00           H  
HETATM  136  H70 UNL     1      -7.616  -2.327  -3.363  1.00  0.00           H  
HETATM  137  H71 UNL     1      -9.384  -2.243  -1.706  1.00  0.00           H  
HETATM  138  H72 UNL     1      -9.617  -1.023  -2.971  1.00  0.00           H  
HETATM  139  H73 UNL     1      -8.378  -0.539   1.107  1.00  0.00           H  
HETATM  140  H74 UNL     1      -7.204  -0.922  -0.134  1.00  0.00           H  
HETATM  141  H75 UNL     1      -8.509  -2.088   0.093  1.00  0.00           H  
HETATM  142  H76 UNL     1      -7.603   1.281  -0.404  1.00  0.00           H  
HETATM  143  H77 UNL     1      -8.578   2.999  -1.629  1.00  0.00           H  
HETATM  144  H78 UNL     1      -9.753   1.874  -2.406  1.00  0.00           H  
HETATM  145  H79 UNL     1      -9.328   2.647   0.529  1.00  0.00           H  
HETATM  146  H80 UNL     1     -10.680   3.196  -0.475  1.00  0.00           H  
HETATM  147  H81 UNL     1      -9.575   1.329   1.942  1.00  0.00           H  
HETATM  148  H82 UNL     1     -10.607  -0.220   1.897  1.00  0.00           H  
HETATM  149  H83 UNL     1     -11.280   1.359   2.299  1.00  0.00           H  
HETATM  150  H84 UNL     1     -10.891   0.237  -1.752  1.00  0.00           H  
HETATM  151  H85 UNL     1     -11.318  -1.906  -1.260  1.00  0.00           H  
HETATM  152  H86 UNL     1     -10.530  -1.954   0.315  1.00  0.00           H  
HETATM  153  H87 UNL     1     -13.061  -1.935   0.495  1.00  0.00           H  
HETATM  154  H88 UNL     1     -14.671  -0.820   1.434  1.00  0.00           H  
HETATM  155  H89 UNL     1     -15.699   1.468  -0.275  1.00  0.00           H  
HETATM  156  H90 UNL     1     -16.272  -1.159  -1.430  1.00  0.00           H  
HETATM  157  H91 UNL     1     -15.376   0.174  -2.175  1.00  0.00           H  
HETATM  158  H92 UNL     1     -14.511  -1.132  -1.256  1.00  0.00           H  
HETATM  159  H93 UNL     1     -17.054  -1.115   0.441  1.00  0.00           H  
HETATM  160  H94 UNL     1     -18.818   0.809   0.821  1.00  0.00           H  
HETATM  161  H95 UNL     1     -17.658   1.840  -0.112  1.00  0.00           H  
HETATM  162  H96 UNL     1     -18.367   0.344  -0.853  1.00  0.00           H  
HETATM  163  H97 UNL     1     -17.774   0.357   2.491  1.00  0.00           H  
HETATM  164  H98 UNL     1     -16.369  -0.716   2.658  1.00  0.00           H  
HETATM  165  H99 UNL     1     -16.282   2.264   1.883  1.00  0.00           H  
HETATM  166  HA0 UNL     1     -16.021   1.607   3.528  1.00  0.00           H  
HETATM  167  HA1 UNL     1     -13.066  -0.233   2.950  1.00  0.00           H  
HETATM  168  HA2 UNL     1     -13.374   1.288   3.889  1.00  0.00           H  
HETATM  169  HA3 UNL     1     -14.611   0.007   3.893  1.00  0.00           H  
HETATM  170  HA4 UNL     1     -14.634   3.224   1.591  1.00  0.00           H  
HETATM  171  HA5 UNL     1     -13.436   2.840   2.817  1.00  0.00           H  
HETATM  172  HA6 UNL     1     -12.997   3.458   0.107  1.00  0.00           H  
HETATM  173  HA7 UNL     1     -11.808   3.012   1.288  1.00  0.00           H  
HETATM  174  HA8 UNL     1     -12.033   2.400  -1.902  1.00  0.00           H  
HETATM  175  HA9 UNL     1     -13.698   2.157  -1.396  1.00  0.00           H  
HETATM  176  HB0 UNL     1     -12.851   0.731  -1.999  1.00  0.00           H  
HETATM  177  HB1 UNL     1      -8.791   0.901  -4.140  1.00  0.00           H  
HETATM  178  HB2 UNL     1      -7.185   1.525  -4.505  1.00  0.00           H  
HETATM  179  HB3 UNL     1      -8.251   2.582  -3.583  1.00  0.00           H  
HETATM  180  HB4 UNL     1      -6.517   2.915  -2.298  1.00  0.00           H  
HETATM  181  HB5 UNL     1      -5.782   1.736  -1.182  1.00  0.00           H  
HETATM  182  HB6 UNL     1      -5.387   1.709  -2.993  1.00  0.00           H  
CONECT    1    2   67   68   69
CONECT    2    3   70   71
CONECT    3    4   72   73
CONECT    4    5   74   75
CONECT    5    6   76   77
CONECT    6    7   78   79
CONECT    7    8   80   81
CONECT    8    9   82   83
CONECT    9   10   84   85
CONECT   10   11   86   87
CONECT   11   12   88   89
CONECT   12   13   90   91
CONECT   13   14   92   93
CONECT   14   15   94   95
CONECT   15   16   96   97
CONECT   16   17   98   99
CONECT   17   18  100  101
CONECT   18   19  102  103
CONECT   19   20  104  105
CONECT   20   21  106  107
CONECT   21   22  108  109
CONECT   22   23  110  111
CONECT   23   24  112  113
CONECT   24   25  114  115
CONECT   25   26  116  117
CONECT   26   27  118  119
CONECT   27   28  120  121
CONECT   28   29  122  123
CONECT   29   30  124  125
CONECT   30   31  126  127
CONECT   31   32  128  129
CONECT   32   33  130  131
CONECT   33   34  132  133
CONECT   34   35   35   36
CONECT   36   37
CONECT   37   38   64  134
CONECT   38   39  135  136
CONECT   39   40  137  138
CONECT   40   41   42   47
CONECT   41  139  140  141
CONECT   42   43   64  142
CONECT   43   44  143  144
CONECT   44   45  145  146
CONECT   45   46   47   62
CONECT   46  147  148  149
CONECT   47   48  150
CONECT   48   49  151  152
CONECT   49   50   50  153
CONECT   50   51   62
CONECT   51   52   58  154
CONECT   52   53   54  155
CONECT   53  156  157  158
CONECT   54   55   56  159
CONECT   55  160  161  162
CONECT   56   57  163  164
CONECT   57   58  165  166
CONECT   58   59   60
CONECT   59  167  168  169
CONECT   60   61  170  171
CONECT   61   62  172  173
CONECT   62   63
CONECT   63  174  175  176
CONECT   64   65   66
CONECT   65  177  178  179
CONECT   66  180  181  182
END
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SMILES for HMDB0036743 (alpha-Amyrin tetratriacontanoate)

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4C(C)C(C)CCC4(C)CCC32C)C1(C)C
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INCHI for HMDB0036743 (alpha-Amyrin tetratriacontanoate)

InChI=1S/C64H116O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-58(65)66-57-46-48-62(7)55(60(57,4)5)45-49-64(9)56(62)43-42-54-59-53(3)52(2)44-47-61(59,6)50-51-63(54,64)8/h42,52-53,55-57,59H,10-41,43-51H2,1-9H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
a-Amyrin tetratriacontanoateGenerator
a-Amyrin tetratriacontanoic acidGenerator
alpha-Amyrin tetratriacontanoic acidGenerator
Α-amyrin tetratriacontanoateGenerator
Α-amyrin tetratriacontanoic 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 tetratriacontanoic acidHMDB
Chemical FormulaC64H116O2
Average Molecular Weight917.6046
Monoisotopic Molecular Weight916.897532956
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 tetratriacontanoate
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 tetratriacontanoate
CAS Registry Number124693-68-1
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4C(C)C(C)CCC4(C)CCC32C)C1(C)C
InChI Identifier
InChI=1S/C64H116O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-58(65)66-57-46-48-62(7)55(60(57,4)5)45-49-64(9)56(62)43-42-54-59-53(3)52(2)44-47-61(59,6)50-51-63(54,64)8/h42,52-53,55-57,59H,10-41,43-51H2,1-9H3
InChI KeyJQGZKTFAYYVRDZ-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 Solubility9.6e-23 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.4e-05 g/LALOGPS
logP11.43ALOGPS
logP22.31ChemAxon
logS-7.8ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count34ChemAxon
Refractivity288.39 m³·mol⁻¹ChemAxon
Polarizability126.81 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]+330.18331661259
DarkChem[M-H]-321.72731661259
DeepCCS[M-2H]-342.66230932474
DeepCCS[M+Na]+317.02430932474
AllCCS[M+H]+331.032859911
AllCCS[M+H-H2O]+331.132859911
AllCCS[M+NH4]+330.832859911
AllCCS[M+Na]+330.732859911
AllCCS[M-H]-246.932859911
AllCCS[M+Na-2H]-253.732859911
AllCCS[M+HCOO]-261.132859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Amyrin tetratriacontanoate 10V, Positive-QTOFsplash10-014l-0000900024-88ab7bd56d61583216b42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Amyrin tetratriacontanoate 20V, Positive-QTOFsplash10-0a6u-0001900010-362084405c0483444a392016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Amyrin tetratriacontanoate 40V, Positive-QTOFsplash10-052b-3108900030-fa80a52387fcf74df8132016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Amyrin tetratriacontanoate 10V, Negative-QTOFsplash10-014i-0000600009-be99df9ab55e596cc1d52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Amyrin tetratriacontanoate 20V, Negative-QTOFsplash10-004i-0000910001-bdf92998d58897f911fe2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Amyrin tetratriacontanoate 40V, Negative-QTOFsplash10-0a4l-1001900000-5aa82afc01e1bce497f62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Amyrin tetratriacontanoate 10V, Negative-QTOFsplash10-014i-0000000009-6bb54b99b5a5213424692021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Amyrin tetratriacontanoate 20V, Negative-QTOFsplash10-014i-0000300009-c416e4c946a51eac96ae2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Amyrin tetratriacontanoate 40V, Negative-QTOFsplash10-0gb9-0100910043-a1b3a0a7e3b39296ce952021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Amyrin tetratriacontanoate 10V, Positive-QTOFsplash10-066r-4030800049-e2265b150c98934b54cf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Amyrin tetratriacontanoate 20V, Positive-QTOFsplash10-0596-8491813012-bd2524fd2e8084ab1d922021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Amyrin tetratriacontanoate 40V, Positive-QTOFsplash10-052f-9330200000-0cb89c2937f4698f135f2021-09-22Wishart 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 IDFDB015681
KNApSAcK IDNot Available
Chemspider ID35014230
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound78172989
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1856861
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.