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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:42:07 UTC

Update Date

2022-03-07 02:52:54 UTC

HMDB ID

HMDB0031285

Secondary Accession Numbers

HMDB31285

Metabolite Identification

Common Name

erythro-7,9-Triacontanediol

Description

erythro-7,9-Triacontanediol belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Based on a literature review a small amount of articles have been published on erythro-7,9-Triacontanediol.

Structure

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

  Mrv0541 05061305512D          

 32 31  0  0  0  0            999 V2000
  -12.9789   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7407   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2645   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0262   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5500   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3118   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8355   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5973   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1211   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4066   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6921   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9776   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2632   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5487   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8342   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1198   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4053   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6908   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9763   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2619   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5474   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8329   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8828   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5960   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1684   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3105   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4539   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4539   -5.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249   -5.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24  8  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 29 26  1  0  0  0  0
 29 28  1  0  0  0  0
 30 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
M  END

HMDB0031285
     RDKit          3D
erythro-7,9-Triacontanediol
 94 93  0  0  0  0  0  0  0  0999 V2000
   10.0420   -2.0596    0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1578   -1.0357    1.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5552    0.3663    0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    0.6522   -0.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0819    0.6558   -1.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0662    1.6505   -0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4325    1.7064    0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5919    0.5474    0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4463    0.4208   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868   -0.7175    0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3990   -0.8359   -0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -1.0800   -2.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9315   -1.2719   -3.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0449   -0.1926   -3.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0709    0.3929   -2.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7972   -0.6685   -2.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8504   -0.1653   -1.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1854    0.4522   -0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9403    1.0554    1.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8331    0.2997    1.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9578   -0.3749    1.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9360   -1.0435    2.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8965   -1.6268    1.4225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4933   -0.2265    3.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2966    0.9615    3.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5675    1.8841    2.3060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7098    0.9622    2.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3206    0.2853    1.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7940    0.8418    0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2808    0.3685   -0.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1184   -1.0428   -1.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8678   -1.9882   -0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2321   -2.9215    1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0340   -1.5905    0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5171   -2.4166   -0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3994   -1.1473    2.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1169   -1.2846    0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1663    1.1436    1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6885    0.4074    0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0630   -0.0277   -1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8872    1.6639   -0.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2993    0.8405   -2.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6709   -0.3949   -1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5076    2.6980   -1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2139    1.6618   -1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0860    2.0185    1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6653    2.5768    0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0709   -0.3876    0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0791    0.8771    1.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8739    1.3605   -0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9120    0.2371   -1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1480   -1.6908    0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1396   -0.5600    1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428    0.0160   -0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8680   -1.7667   -0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5497   -1.9796   -2.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5633   -0.2365   -2.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2661   -2.1647   -2.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405   -1.6982   -4.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696    0.6373   -4.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5020   -0.5895   -4.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.0630   -2.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6625    1.0179   -3.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3798   -1.1193   -3.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2494   -1.5311   -1.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4900   -1.0415   -1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4714    0.5538   -1.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4377   -0.2993    0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2292    1.7217    1.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 16 17  1  0
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 18 19  1  0
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 21 22  1  0
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 25 27  1  0
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 31 32  1  0
  1 33  1  0
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  2 36  1  0
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  3 38  1  0
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 30 88  1  0
 30 89  1  0
 31 90  1  0
 31 91  1  0
 32 92  1  0
 32 93  1  0
 32 94  1  0
M  END

  Mrv0541 05061305512D          

 32 31  0  0  0  0            999 V2000
  -12.9789   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7407   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2645   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0262   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5500   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3118   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8355   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5973   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1211   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4066   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6921   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5960   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1684   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3105   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4539   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4539   -5.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249   -5.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24  8  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 29 26  1  0  0  0  0
 29 28  1  0  0  0  0
 30 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031285

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C30H62O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27-30(32)28-29(31)26-24-8-6-4-2/h29-32H,3-28H2,1-2H3

> <INCHI_KEY>
MIXYSAWRFFFBTD-UHFFFAOYSA-N

> <FORMULA>
C30H62O2

> <MOLECULAR_WEIGHT>
454.8121

> <EXACT_MASS>
454.474981228

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
64.5622616081312

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
triacontane-7,9-diol

> <ALOGPS_LOGP>
9.80

> <JCHEM_LOGP>
10.954554792666666

> <ALOGPS_LOGS>
-7.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.58002737258288

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.877221345069334

> <JCHEM_PKA_STRONGEST_BASIC>
-2.720832863263345

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
143.1276

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.58e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triacontane-7,9-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031285
     RDKit          3D
erythro-7,9-Triacontanediol
 94 93  0  0  0  0  0  0  0  0999 V2000
   10.0420   -2.0596    0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1578   -1.0357    1.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5552    0.3663    0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    0.6522   -0.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0819    0.6558   -1.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0662    1.6505   -0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4325    1.7064    0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5919    0.5474    0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4463    0.4208   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868   -0.7175    0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3990   -0.8359   -0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -1.0800   -2.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9315   -1.2719   -3.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0449   -0.1926   -3.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0709    0.3929   -2.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7972   -0.6685   -2.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8504   -0.1653   -1.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1854    0.4522   -0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9403    1.0554    1.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8331    0.2997    1.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9578   -0.3749    1.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9360   -1.0435    2.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8965   -1.6268    1.4225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4933   -0.2265    3.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2966    0.9615    3.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5675    1.8841    2.3060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7098    0.9622    2.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3206    0.2853    1.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7940    0.8418    0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2808    0.3685   -0.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1184   -1.0428   -1.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8678   -1.9882   -0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2321   -2.9215    1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0340   -1.5905    0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5171   -2.4166   -0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3994   -1.1473    2.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1169   -1.2846    0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1663    1.1436    1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6885    0.4074    0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0630   -0.0277   -1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8872    1.6639   -0.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2993    0.8405   -2.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6709   -0.3949   -1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5076    2.6980   -1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2139    1.6618   -1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0860    2.0185    1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6653    2.5768    0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0709   -0.3876    0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0791    0.8771    1.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8739    1.3605   -0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9120    0.2371   -1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1480   -1.6908    0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1396   -0.5600    1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428    0.0160   -0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8680   -1.7667   -0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5497   -1.9796   -2.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5633   -0.2365   -2.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2661   -2.1647   -2.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405   -1.6982   -4.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696    0.6373   -4.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5020   -0.5895   -4.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.0630   -2.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6625    1.0179   -3.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3798   -1.1193   -3.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2494   -1.5311   -1.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4900   -1.0415   -1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4714    0.5538   -1.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4377   -0.2993    0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5208    1.2743   -0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5645    1.9020    0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2292    1.7217    1.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0899    0.9607    2.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1508   -0.4766    2.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4757    0.1706    0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5014   -1.2854    0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3950   -1.8996    2.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5271   -1.9984    0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0082   -0.9815    4.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5940    0.0260    4.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2361    1.5434    4.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0681    2.7389    2.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3171    0.5946    3.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0733    2.0431    2.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4172   -0.7892    1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4138    0.6327    1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6713    0.9252    0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0800    1.9624    0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3583    0.7222   -1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7575    1.0258   -1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0175   -1.2803   -1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4211   -1.1505   -2.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1926   -2.5124    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7561   -1.5654    0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3283   -2.7553   -1.1765 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  0
 14 61  1  0
 15 62  1  0
 15 63  1  0
 16 64  1  0
 16 65  1  0
 17 66  1  0
 17 67  1  0
 18 68  1  0
 18 69  1  0
 19 70  1  0
 19 71  1  0
 20 72  1  0
 20 73  1  0
 21 74  1  0
 21 75  1  0
 22 76  1  0
 23 77  1  0
 24 78  1  0
 24 79  1  0
 25 80  1  0
 26 81  1  0
 27 82  1  0
 27 83  1  0
 28 84  1  0
 28 85  1  0
 29 86  1  0
 29 87  1  0
 30 88  1  0
 30 89  1  0
 31 90  1  0
 31 91  1  0
 32 92  1  0
 32 93  1  0
 32 94  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -24.227 -13.337   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.449 -12.567   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -22.894 -12.567   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.116 -13.337   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -21.560 -13.337   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.782 -12.567   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -20.226 -12.567   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.448 -13.337   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -18.893 -13.337   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -17.559 -12.567   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -16.225 -13.337   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -14.892 -12.567   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -13.558 -13.337   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.224 -12.567   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.891 -13.337   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.557 -12.567   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.223 -13.337   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.889 -12.567   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.556 -13.337   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.222 -12.567   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.888 -13.337   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.555 -12.567   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.221 -13.337   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.115 -12.567   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.113 -12.567   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.781 -13.337   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.446 -13.337   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.114 -13.337   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.447 -12.567   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.780 -12.567   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.447 -11.027   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       3.780 -11.027   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   24                                                       
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   25                                                       
CONECT   24    8   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   29                                                       
CONECT   27   25   30                                                       
CONECT   28   29   30                                                       
CONECT   29   26   28   31                                                  
CONECT   30   27   28   32                                                  
CONECT   31   29                                                            
CONECT   32   30                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   62    0
END

COMPND    HMDB0031285
HETATM    1  C1  UNL     1      10.042  -2.060   0.453  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.158  -1.036   1.187  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.555   0.366   0.766  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.396   0.652  -0.664  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.082   0.656  -1.323  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.066   1.651  -0.952  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.432   1.706   0.366  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.592   0.547   0.793  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.446   0.421  -0.213  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.587  -0.718   0.185  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.399  -0.836  -0.786  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.874  -1.080  -2.159  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.932  -1.272  -3.263  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.045  -0.193  -3.720  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.071   0.393  -2.757  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.797  -0.669  -2.199  1.00  0.00           C  
HETATM   17  C17 UNL     1      -1.850  -0.165  -1.202  1.00  0.00           C  
HETATM   18  C18 UNL     1      -1.185   0.452  -0.048  1.00  0.00           C  
HETATM   19  C19 UNL     1      -1.940   1.055   1.051  1.00  0.00           C  
HETATM   20  C20 UNL     1      -2.833   0.300   1.948  1.00  0.00           C  
HETATM   21  C21 UNL     1      -3.958  -0.375   1.308  1.00  0.00           C  
HETATM   22  C22 UNL     1      -4.936  -1.043   2.246  1.00  0.00           C  
HETATM   23  O1  UNL     1      -5.897  -1.627   1.423  1.00  0.00           O  
HETATM   24  C23 UNL     1      -5.493  -0.227   3.337  1.00  0.00           C  
HETATM   25  C24 UNL     1      -6.297   0.961   3.084  1.00  0.00           C  
HETATM   26  O2  UNL     1      -5.568   1.884   2.306  1.00  0.00           O  
HETATM   27  C25 UNL     1      -7.710   0.962   2.797  1.00  0.00           C  
HETATM   28  C26 UNL     1      -8.321   0.285   1.623  1.00  0.00           C  
HETATM   29  C27 UNL     1      -7.794   0.842   0.353  1.00  0.00           C  
HETATM   30  C28 UNL     1      -8.281   0.369  -0.940  1.00  0.00           C  
HETATM   31  C29 UNL     1      -8.118  -1.043  -1.313  1.00  0.00           C  
HETATM   32  C30 UNL     1      -8.868  -1.988  -0.454  1.00  0.00           C  
HETATM   33  H1  UNL     1      10.232  -2.922   1.130  1.00  0.00           H  
HETATM   34  H2  UNL     1      11.034  -1.591   0.212  1.00  0.00           H  
HETATM   35  H3  UNL     1       9.517  -2.417  -0.442  1.00  0.00           H  
HETATM   36  H4  UNL     1       9.399  -1.147   2.265  1.00  0.00           H  
HETATM   37  H5  UNL     1       8.117  -1.285   0.967  1.00  0.00           H  
HETATM   38  H6  UNL     1       9.166   1.144   1.420  1.00  0.00           H  
HETATM   39  H7  UNL     1      10.688   0.407   0.963  1.00  0.00           H  
HETATM   40  H8  UNL     1      10.063  -0.028  -1.285  1.00  0.00           H  
HETATM   41  H9  UNL     1       9.887   1.664  -0.859  1.00  0.00           H  
HETATM   42  H10 UNL     1       8.299   0.841  -2.437  1.00  0.00           H  
HETATM   43  H11 UNL     1       7.671  -0.395  -1.360  1.00  0.00           H  
HETATM   44  H12 UNL     1       7.508   2.698  -1.125  1.00  0.00           H  
HETATM   45  H13 UNL     1       6.214   1.662  -1.723  1.00  0.00           H  
HETATM   46  H14 UNL     1       7.086   2.019   1.216  1.00  0.00           H  
HETATM   47  H15 UNL     1       5.665   2.577   0.288  1.00  0.00           H  
HETATM   48  H16 UNL     1       6.071  -0.388   0.996  1.00  0.00           H  
HETATM   49  H17 UNL     1       5.079   0.877   1.749  1.00  0.00           H  
HETATM   50  H18 UNL     1       3.874   1.360  -0.176  1.00  0.00           H  
HETATM   51  H19 UNL     1       4.912   0.237  -1.206  1.00  0.00           H  
HETATM   52  H20 UNL     1       4.148  -1.691   0.126  1.00  0.00           H  
HETATM   53  H21 UNL     1       3.140  -0.560   1.186  1.00  0.00           H  
HETATM   54  H22 UNL     1       1.743   0.016  -0.675  1.00  0.00           H  
HETATM   55  H23 UNL     1       1.868  -1.767  -0.411  1.00  0.00           H  
HETATM   56  H24 UNL     1       3.550  -1.980  -2.124  1.00  0.00           H  
HETATM   57  H25 UNL     1       3.563  -0.237  -2.487  1.00  0.00           H  
HETATM   58  H26 UNL     1       1.266  -2.165  -2.954  1.00  0.00           H  
HETATM   59  H27 UNL     1       2.541  -1.698  -4.128  1.00  0.00           H  
HETATM   60  H28 UNL     1       1.670   0.637  -4.186  1.00  0.00           H  
HETATM   61  H29 UNL     1       0.502  -0.589  -4.645  1.00  0.00           H  
HETATM   62  H30 UNL     1       0.551   1.063  -2.068  1.00  0.00           H  
HETATM   63  H31 UNL     1      -0.662   1.018  -3.414  1.00  0.00           H  
HETATM   64  H32 UNL     1      -1.380  -1.119  -3.055  1.00  0.00           H  
HETATM   65  H33 UNL     1      -0.249  -1.531  -1.747  1.00  0.00           H  
HETATM   66  H34 UNL     1      -2.490  -1.041  -1.048  1.00  0.00           H  
HETATM   67  H35 UNL     1      -2.471   0.554  -1.797  1.00  0.00           H  
HETATM   68  H36 UNL     1      -0.438  -0.299   0.355  1.00  0.00           H  
HETATM   69  H37 UNL     1      -0.521   1.274  -0.459  1.00  0.00           H  
HETATM   70  H38 UNL     1      -2.565   1.902   0.549  1.00  0.00           H  
HETATM   71  H39 UNL     1      -1.229   1.722   1.664  1.00  0.00           H  
HETATM   72  H40 UNL     1      -3.090   0.961   2.810  1.00  0.00           H  
HETATM   73  H41 UNL     1      -2.151  -0.477   2.466  1.00  0.00           H  
HETATM   74  H42 UNL     1      -4.476   0.171   0.524  1.00  0.00           H  
HETATM   75  H43 UNL     1      -3.501  -1.285   0.777  1.00  0.00           H  
HETATM   76  H44 UNL     1      -4.395  -1.900   2.735  1.00  0.00           H  
HETATM   77  H45 UNL     1      -5.527  -1.998   0.603  1.00  0.00           H  
HETATM   78  H46 UNL     1      -6.008  -0.981   4.023  1.00  0.00           H  
HETATM   79  H47 UNL     1      -4.594   0.026   4.005  1.00  0.00           H  
HETATM   80  H48 UNL     1      -6.236   1.543   4.123  1.00  0.00           H  
HETATM   81  H49 UNL     1      -6.068   2.739   2.360  1.00  0.00           H  
HETATM   82  H50 UNL     1      -8.317   0.595   3.693  1.00  0.00           H  
HETATM   83  H51 UNL     1      -8.073   2.043   2.744  1.00  0.00           H  
HETATM   84  H52 UNL     1      -8.417  -0.789   1.725  1.00  0.00           H  
HETATM   85  H53 UNL     1      -9.414   0.633   1.636  1.00  0.00           H  
HETATM   86  H54 UNL     1      -6.671   0.925   0.352  1.00  0.00           H  
HETATM   87  H55 UNL     1      -8.080   1.962   0.397  1.00  0.00           H  
HETATM   88  H56 UNL     1      -9.358   0.722  -1.083  1.00  0.00           H  
HETATM   89  H57 UNL     1      -7.757   1.026  -1.729  1.00  0.00           H  
HETATM   90  H58 UNL     1      -7.017  -1.280  -1.356  1.00  0.00           H  
HETATM   91  H59 UNL     1      -8.421  -1.151  -2.410  1.00  0.00           H  
HETATM   92  H60 UNL     1      -8.193  -2.512   0.233  1.00  0.00           H  
HETATM   93  H61 UNL     1      -9.756  -1.565   0.045  1.00  0.00           H  
HETATM   94  H62 UNL     1      -9.328  -2.755  -1.177  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   36   37
CONECT    3    4   38   39
CONECT    4    5   40   41
CONECT    5    6   42   43
CONECT    6    7   44   45
CONECT    7    8   46   47
CONECT    8    9   48   49
CONECT    9   10   50   51
CONECT   10   11   52   53
CONECT   11   12   54   55
CONECT   12   13   56   57
CONECT   13   14   58   59
CONECT   14   15   60   61
CONECT   15   16   62   63
CONECT   16   17   64   65
CONECT   17   18   66   67
CONECT   18   19   68   69
CONECT   19   20   70   71
CONECT   20   21   72   73
CONECT   21   22   74   75
CONECT   22   23   24   76
CONECT   23   77
CONECT   24   25   78   79
CONECT   25   26   27   80
CONECT   26   81
CONECT   27   28   82   83
CONECT   28   29   84   85
CONECT   29   30   86   87
CONECT   30   31   88   89
CONECT   31   32   90   91
CONECT   32   92   93   94
END

HMDB0031285
     RDKit          3D
erythro-7,9-Triacontanediol
 94 93  0  0  0  0  0  0  0  0999 V2000
   10.0420   -2.0596    0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1578   -1.0357    1.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5552    0.3663    0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    0.6522   -0.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0819    0.6558   -1.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0662    1.6505   -0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4325    1.7064    0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5919    0.5474    0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4463    0.4208   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868   -0.7175    0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3990   -0.8359   -0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -1.0800   -2.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9315   -1.2719   -3.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0449   -0.1926   -3.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0709    0.3929   -2.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7972   -0.6685   -2.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8504   -0.1653   -1.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1854    0.4522   -0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9403    1.0554    1.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8331    0.2997    1.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9578   -0.3749    1.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9360   -1.0435    2.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8965   -1.6268    1.4225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4933   -0.2265    3.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2966    0.9615    3.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5675    1.8841    2.3060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7098    0.9622    2.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3206    0.2853    1.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7940    0.8418    0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2808    0.3685   -0.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1184   -1.0428   -1.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8678   -1.9882   -0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2321   -2.9215    1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0340   -1.5905    0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5171   -2.4166   -0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3994   -1.1473    2.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1169   -1.2846    0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1663    1.1436    1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6885    0.4074    0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0630   -0.0277   -1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8872    1.6639   -0.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2993    0.8405   -2.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6709   -0.3949   -1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5076    2.6980   -1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2139    1.6618   -1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0860    2.0185    1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6653    2.5768    0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0709   -0.3876    0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0791    0.8771    1.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8739    1.3605   -0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9120    0.2371   -1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1480   -1.6908    0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1396   -0.5600    1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428    0.0160   -0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8680   -1.7667   -0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5497   -1.9796   -2.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5633   -0.2365   -2.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2661   -2.1647   -2.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405   -1.6982   -4.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696    0.6373   -4.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5020   -0.5895   -4.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.0630   -2.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6625    1.0179   -3.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3798   -1.1193   -3.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2494   -1.5311   -1.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4900   -1.0415   -1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4714    0.5538   -1.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4377   -0.2993    0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5208    1.2743   -0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5645    1.9020    0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2292    1.7217    1.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0899    0.9607    2.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1508   -0.4766    2.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4757    0.1706    0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5014   -1.2854    0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3950   -1.8996    2.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5271   -1.9984    0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0082   -0.9815    4.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5940    0.0260    4.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2361    1.5434    4.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0681    2.7389    2.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3171    0.5946    3.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0733    2.0431    2.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4172   -0.7892    1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4138    0.6327    1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6713    0.9252    0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0800    1.9624    0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3583    0.7222   -1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7575    1.0258   -1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0175   -1.2803   -1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4211   -1.1505   -2.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1926   -2.5124    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7561   -1.5654    0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3283   -2.7553   -1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7,9-Triacontanediol	HMDB
erythro-Form	HMDB

Chemical Formula

C₃₀H₆₂O₂

Average Molecular Weight

454.8121

Monoisotopic Molecular Weight

454.474981228

IUPAC Name

triacontane-7,9-diol

Traditional Name

triacontane-7,9-diol

CAS Registry Number

193419-72-6

SMILES

CCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCCC

InChI Identifier

InChI=1S/C30H62O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27-30(32)28-29(31)26-24-8-6-4-2/h29-32H,3-28H2,1-2H3

InChI Key

MIXYSAWRFFFBTD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0031285)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031285)

Source

Endogenous

Endogenous (HMDB: HMDB0031285)

Animal

Animal (HMDB: HMDB0031285)

Exogenous

Food

Food (HMDB: HMDB0031285)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Exogenous (HMDB: HMDB0031285)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0031285)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0031285)

Lipid metabolism pathway (HMDB: HMDB0031285)

Cellular process

Cell signaling (HMDB: HMDB0031285)

Biochemical process

Lipid transport (HMDB: HMDB0031285)

Role

Biological role

Energy source (HMDB: HMDB0031285)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031285)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	59 - 61 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.6e-05 g/L	ALOGPS
logP	9.8	ALOGPS
logP	10.95	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	14.88	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	143.13 m³·mol⁻¹	ChemAxon
Polarizability	64.56 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	219.766	31661259
DarkChem	[M-H]-	221.933	31661259
DeepCCS	[M+H]+	217.505	30932474
DeepCCS	[M-H]-	214.954	30932474
DeepCCS	[M-2H]-	248.157	30932474
DeepCCS	[M+Na]+	223.848	30932474
AllCCS	[M+H]+	242.2	32859911
AllCCS	[M+H-H2O]+	240.5	32859911
AllCCS	[M+NH4]+	243.7	32859911
AllCCS	[M+Na]+	244.2	32859911
AllCCS	[M-H]-	219.5	32859911
AllCCS	[M+Na-2H]-	222.6	32859911
AllCCS	[M+HCOO]-	226.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
erythro-7,9-Triacontanediol	CCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCCC	3087.5	Standard polar	33892256
erythro-7,9-Triacontanediol	CCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCCC	3305.4	Standard non polar	33892256
erythro-7,9-Triacontanediol	CCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCCC	3409.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
erythro-7,9-Triacontanediol,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCC(CC(O)CCCCCC)O[Si](C)(C)C	3333.1	Semi standard non polar	33892256
erythro-7,9-Triacontanediol,1TMS,isomer #2	CCCCCCCCCCCCCCCCCCCCCC(O)CC(CCCCCC)O[Si](C)(C)C	3334.3	Semi standard non polar	33892256
erythro-7,9-Triacontanediol,2TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCC(CC(CCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3372.8	Semi standard non polar	33892256
erythro-7,9-Triacontanediol,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCC(CC(O)CCCCCC)O[Si](C)(C)C(C)(C)C	3630.8	Semi standard non polar	33892256
erythro-7,9-Triacontanediol,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCCCCC(O)CC(CCCCCC)O[Si](C)(C)C(C)(C)C	3631.7	Semi standard non polar	33892256
erythro-7,9-Triacontanediol,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCC(CC(CCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3901.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - erythro-7,9-Triacontanediol GC-MS (Non-derivatized) - 70eV, Positive	splash10-01dr-5917400000-e503c9161aee9ad83acf	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - erythro-7,9-Triacontanediol GC-MS (2 TMS) - 70eV, Positive	splash10-01ri-9512080000-2e5d93c825cc61b637d7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - erythro-7,9-Triacontanediol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-7,9-Triacontanediol 10V, Negative-QTOF	splash10-0udi-0000900000-7b9e65e04538fa96b667	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-7,9-Triacontanediol 20V, Negative-QTOF	splash10-0f79-0616900000-73665a236c178a0b5f7e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-7,9-Triacontanediol 40V, Negative-QTOF	splash10-03km-5729000000-7052637c00f1d1c9cd07	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-7,9-Triacontanediol 10V, Negative-QTOF	splash10-0udi-0000900000-9b33f20c672af55cff60	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-7,9-Triacontanediol 20V, Negative-QTOF	splash10-0udi-0200900000-8d273da2131ee5f15887	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-7,9-Triacontanediol 40V, Negative-QTOF	splash10-0zmi-5509800000-70488323394127ee20ff	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-7,9-Triacontanediol 10V, Positive-QTOF	splash10-052r-0000900000-1adcb17cb8ecb1563f7e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-7,9-Triacontanediol 20V, Positive-QTOF	splash10-05n1-3665900000-676c3283a404a40c3405	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-7,9-Triacontanediol 40V, Positive-QTOF	splash10-0006-3597000000-170367ee836ccd0c4ced	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-7,9-Triacontanediol 10V, Positive-QTOF	splash10-0a4r-1100900000-6dc6ee83f7090048e0b8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-7,9-Triacontanediol 20V, Positive-QTOF	splash10-0a70-9202300000-1f83bd39c70f1a19f892	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-7,9-Triacontanediol 40V, Positive-QTOF	splash10-0a4l-9000000000-93c1fce6037206791568	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003329

KNApSAcK ID

Not Available

Chemspider ID

35013342

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85739750

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for erythro-7,9-Triacontanediol (HMDB0031285)

MOL for HMDB0031285 (erythro-7,9-Triacontanediol)

3D MOL for HMDB0031285 (erythro-7,9-Triacontanediol)

3D SDF for HMDB0031285 (erythro-7,9-Triacontanediol)

3D-SDF for HMDB0031285 (erythro-7,9-Triacontanediol)

PDB for HMDB0031285 (erythro-7,9-Triacontanediol)

3D PDB for HMDB0031285 (erythro-7,9-Triacontanediol)

SMILES for HMDB0031285 (erythro-7,9-Triacontanediol)

INCHI for HMDB0031285 (erythro-7,9-Triacontanediol)

Structure for HMDB0031285 (erythro-7,9-Triacontanediol)

3D Structure for HMDB0031285 (erythro-7,9-Triacontanediol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra