Hmdb loader

Showing metabocard for Octacosyl triacontanoate (HMDB0032790)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:51:50 UTC
Update Date2022-03-07 02:53:28 UTC
HMDB IDHMDB0032790
Secondary Accession Numbers
  • HMDB32790
Metabolite Identification
Common NameOctacosyl triacontanoate
DescriptionOctacosyl triacontanoate belongs to the class of organic compounds known as wax monoesters. These are waxes bearing an ester group at exactly one position. Based on a literature review a small amount of articles have been published on Octacosyl triacontanoate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032790 (Octacosyl triacontanoate)


  Mrv0541 02241208152D          

 60 59  0  0  0  0            999 V2000
    1.1908   -1.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -1.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8259   -0.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341   -1.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9706   -0.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9706   -0.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5422    0.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1139   -0.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1771   -0.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7502   -1.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3218   -0.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9583   -1.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3218   -2.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3218   -3.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9583   -3.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4759   -3.2144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
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 30 60  2  0  0  0  0
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 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032790 (Octacosyl triacontanoate)

HMDB0032790
     RDKit          3D
Octacosyl triacontanoate
176175  0  0  0  0  0  0  0  0999 V2000
    4.7047    5.7781   -4.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1666    4.3975   -3.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3702    3.3071   -4.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8915    3.4310   -4.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231    2.3674   -4.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5290    0.9964   -4.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2790    0.7364   -2.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7864    0.8464   -2.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4479    0.5371   -1.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0550    0.6390   -1.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7640   -0.3532   -1.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2515   -0.2955   -1.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9610   -1.3331   -2.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6748   -1.0123   -4.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2349   -1.7316   -5.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0118   -3.1789   -5.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7490   -4.0625   -4.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4109   -5.5310   -4.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9673   -5.8580   -4.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7514   -5.7779   -2.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3153   -6.0412   -2.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1789   -6.1423   -1.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2363   -6.3390   -0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9730   -4.5617    2.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060   -3.3404    2.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1671   -3.6778    3.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2503   -0.4284    3.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4515    0.5177    1.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1151    1.1403    1.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6470    5.3792    1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2994    5.7889    0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7802    4.7850    0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5925    4.4949    2.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2038    0.5842    4.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9798    3.0628    5.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0138    6.2402   -3.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1465    5.6934   -5.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6009    6.3936   -4.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0574    4.3465   -2.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2351    4.2565   -4.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7549    2.3158   -4.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4720    3.4334   -5.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7295    3.3888   -3.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5488    4.4583   -4.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0395    2.5028   -4.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2748    2.5126   -5.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9371    0.2470   -5.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995    0.7877   -4.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8063    1.4714   -2.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2280    0.2486   -3.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8278   -0.4481   -0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8924    1.3460   -0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3171    0.3757   -0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5736   -0.0386   -3.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3915   -1.3764   -1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6797    0.6948   -1.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5245   -0.5489   -0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4885   -2.2872   -2.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0137   -1.3200   -2.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8929    0.1059   -4.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5317   -1.0094   -4.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8235   -1.2366   -6.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3550   -1.4795   -5.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6096   -3.7900   -3.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0938   -6.2155   -4.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2990   -5.2660   -4.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0032790 (Octacosyl triacontanoate)


  Mrv0541 02241208152D          

 60 59  0  0  0  0            999 V2000
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 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032790

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C58H116O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-34-36-38-40-42-44-46-48-50-52-54-56-58(59)60-57-55-53-51-49-47-45-43-41-39-37-35-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-57H2,1-2H3

> <INCHI_KEY>
QYVJNQWOLBGEOX-UHFFFAOYSA-N

> <FORMULA>
C58H116O2

> <MOLECULAR_WEIGHT>
845.5404

> <EXACT_MASS>
844.897532956

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
124.02051595567508

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octacosyl triacontanoate

> <ALOGPS_LOGP>
11.20

> <JCHEM_LOGP>
24.619985118333332

> <ALOGPS_LOGS>
-7.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0327278744240385

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
270.5643

> <JCHEM_ROTATABLE_BOND_COUNT>
56

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.00e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octacosyl triacontanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0032790 (Octacosyl triacontanoate)

HMDB0032790
     RDKit          3D
Octacosyl triacontanoate
176175  0  0  0  0  0  0  0  0999 V2000
    4.7047    5.7781   -4.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1666    4.3975   -3.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3702    3.3071   -4.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8915    3.4310   -4.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231    2.3674   -4.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5290    0.9964   -4.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2790    0.7364   -2.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7864    0.8464   -2.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4479    0.5371   -1.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0550    0.6390   -1.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7640   -0.3532   -1.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2515   -0.2955   -1.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9610   -1.3331   -2.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6748   -1.0123   -4.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2349   -1.7316   -5.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0118   -3.1789   -5.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7490   -4.0625   -4.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4109   -5.5310   -4.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9673   -5.8580   -4.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7514   -5.7779   -2.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3153   -6.0412   -2.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1789   -6.1423   -1.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2363   -6.3390   -0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3024   -6.6237    0.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6681   -6.8101    1.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615   -5.5951    1.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9730   -4.5617    2.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060   -3.3404    2.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1671   -3.6778    3.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0082   -2.5130    3.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4388   -2.4170    4.7633 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3948   -1.5101    2.7122 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2503   -0.4284    3.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4515    0.5177    1.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1151    1.1403    1.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2467    1.9749    0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9393    2.6168    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4966    3.6809    1.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1583    4.1925    0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6470    5.3792    1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2994    5.7889    0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7802    4.7850    0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0624    5.1127    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1987    4.1912    0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5925    4.4949    2.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6835    3.6180    2.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2856    2.1868    2.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4873    1.3916    3.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0808    0.0010    3.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4287   -0.7814    2.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0452   -2.1051    3.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3070   -3.0387    2.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0384   -2.6288    1.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9120   -2.1597    2.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724   -0.9023    3.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2431   -0.6611    3.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2038    0.5842    4.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8435    0.5607    5.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7630    1.8591    6.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9798    3.0628    5.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0138    6.2402   -3.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1465    5.6934   -5.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6009    6.3936   -4.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0574    4.3465   -2.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2351    4.2565   -4.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7549    2.3158   -4.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4720    3.4334   -5.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7295    3.3888   -3.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5488    4.4583   -4.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0395    2.5028   -4.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2748    2.5126   -5.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9371    0.2470   -5.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995    0.7877   -4.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5908   -0.3021   -2.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8063    1.4714   -2.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5036    1.9288   -2.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2280    0.2486   -3.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8278   -0.4481   -0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8924    1.3460   -0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4196    1.6418   -1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3171    0.3757   -0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5736   -0.0386   -3.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3915   -1.3764   -1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6797    0.6948   -1.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5245   -0.5489   -0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4885   -2.2872   -2.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0137   -1.3200   -2.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8929    0.1059   -4.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5317   -1.0094   -4.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8235   -1.2366   -6.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3550   -1.4795   -5.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9039   -3.4281   -5.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3240   -3.5159   -6.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8469   -3.9496   -4.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6096   -3.7900   -3.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0938   -6.2155   -4.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5170   -5.6919   -5.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8494   -6.9400   -4.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2990   -5.2660   -4.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0572   -4.7935   -2.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3946   -6.5723   -2.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0168   -6.9867   -3.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7051   -5.2077   -2.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6211   -5.2494   -0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8311   -6.9997   -0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6532   -7.1907   -1.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8117   -5.4210   -0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2074   -5.7824    1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3083   -7.5413    1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2308   -7.5515    0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6806   -7.2382    2.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5187   -5.1253    0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6006   -5.8524    1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8458   -5.0945    3.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0119   -4.2545    2.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9816   -2.8401    1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2882   -2.5917    3.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608   -4.3500    2.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9783   -4.2855    4.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2214   -0.8653    3.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8051    0.1035    4.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9251   -0.0421    1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1309    1.3254    2.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8022    1.8211    2.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4055    0.3317    1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0031    2.8017    0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6404    1.3584   -0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9577    3.0783   -0.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1224    1.8475   -0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3919    3.3043    2.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2077    4.5328    1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4721    3.3451    0.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776    4.5075   -0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3428    6.2278    1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714    5.1540    2.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005    6.7695    1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4116    5.9555   -0.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8970    4.6659    2.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4558    3.7792    0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8735    4.9931   -0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4060    6.1619    0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8372    3.1418    0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0371    4.3900   -0.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7151    4.4919    2.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9936    5.5499    2.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5387    3.6677    1.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0363    4.0523    3.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4207    2.0803    3.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0172    1.7852    1.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9087    1.8673    4.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2365    1.3200    2.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3850   -0.0341    4.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9828   -0.5740    3.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1767   -0.9393    1.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6200   -0.1818    2.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7088   -2.0744    4.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0912   -2.6119    3.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0598   -3.9428    2.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9914   -3.4964    1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1913   -1.9642    0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6512   -3.5783    1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6333   -2.9699    3.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288   -1.9688    1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097   -0.8104    3.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195   -0.0846    2.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0196   -0.5765    3.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5222   -1.5032    4.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0335    1.4407    4.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1830    0.7759    5.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5909   -0.2434    6.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8752    0.4883    5.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902    1.8395    7.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657    1.9717    7.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7419    2.9102    4.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0660    3.4761    5.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3783    3.8707    6.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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 60176  1  0
M  END
Download

PDB for HMDB0032790 (Octacosyl triacontanoate)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       2.223  -3.688   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.223  -2.503   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.408  -1.673   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.357  -2.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.545  -1.673   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.545  -0.485   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.612   0.228   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.679  -0.485   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.797  -1.673   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.867  -2.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.934  -1.673   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.122  -2.385   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.122  -3.688   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.934  -4.401   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.934  -5.707   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.122  -6.298   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.122  -7.605   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.934  -8.199   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.867  -7.605   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.679  -8.199   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.612  -7.605   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.545  -8.199   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.357  -7.605   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.357  -6.298   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.545  -5.707   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.545  -4.401   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.612  -3.688   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.679  -4.401   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.679  -5.707   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.888  -4.457   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.446  -3.688   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.781  -4.457   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.115  -3.688   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.450  -4.457   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.784  -3.688   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.119  -4.457   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.453  -3.688   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.788  -4.457   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -11.122  -3.688   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -11.122  -2.146   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.788  -1.374   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.453  -2.146   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.119  -1.374   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.784  -2.146   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.450  -1.374   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.115  -2.146   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.781  -1.374   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.446  -2.146   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.888  -1.374   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.888   0.168   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.223   0.940   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.223   2.480   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.563   3.251   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       3.563   4.794   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.900   5.566   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.900   7.108   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       3.563   7.880   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       2.223   7.108   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       1.135   8.199   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       0.888  -6.000   0.000  0.00  0.00           O+0
CONECT    1    2   30                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   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   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30    1   31   60                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   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                                                            
CONECT   60   30                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  118    0
END
Download

3D PDB for HMDB0032790 (Octacosyl triacontanoate)

COMPND    HMDB0032790
HETATM    1  C1  UNL     1       4.705   5.778  -4.200  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.167   4.397  -3.748  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.370   3.307  -4.439  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.892   3.431  -4.130  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.123   2.367  -4.854  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.529   0.996  -4.443  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.279   0.736  -2.985  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.786   0.846  -2.703  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.448   0.537  -1.275  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.055   0.639  -1.041  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.764  -0.353  -1.960  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.252  -0.295  -1.730  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.961  -1.333  -2.669  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.675  -1.012  -4.066  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.235  -1.732  -5.209  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.012  -3.179  -5.395  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.749  -4.063  -4.453  1.00  0.00           C  
HETATM   18  C18 UNL     1      -4.411  -5.531  -4.725  1.00  0.00           C  
HETATM   19  C19 UNL     1      -2.967  -5.858  -4.368  1.00  0.00           C  
HETATM   20  C20 UNL     1      -2.751  -5.778  -2.894  1.00  0.00           C  
HETATM   21  C21 UNL     1      -1.315  -6.041  -2.524  1.00  0.00           C  
HETATM   22  C22 UNL     1      -1.179  -6.142  -1.010  1.00  0.00           C  
HETATM   23  C23 UNL     1       0.236  -6.339  -0.562  1.00  0.00           C  
HETATM   24  C24 UNL     1       0.302  -6.624   0.925  1.00  0.00           C  
HETATM   25  C25 UNL     1       1.668  -6.810   1.468  1.00  0.00           C  
HETATM   26  C26 UNL     1       2.562  -5.595   1.514  1.00  0.00           C  
HETATM   27  C27 UNL     1       1.973  -4.562   2.457  1.00  0.00           C  
HETATM   28  C28 UNL     1       2.806  -3.340   2.670  1.00  0.00           C  
HETATM   29  C29 UNL     1       4.167  -3.678   3.245  1.00  0.00           C  
HETATM   30  C30 UNL     1       5.008  -2.513   3.555  1.00  0.00           C  
HETATM   31  O1  UNL     1       5.439  -2.417   4.763  1.00  0.00           O  
HETATM   32  O2  UNL     1       5.395  -1.510   2.712  1.00  0.00           O  
HETATM   33  C31 UNL     1       6.250  -0.428   3.163  1.00  0.00           C  
HETATM   34  C32 UNL     1       6.452   0.518   1.986  1.00  0.00           C  
HETATM   35  C33 UNL     1       5.115   1.140   1.590  1.00  0.00           C  
HETATM   36  C34 UNL     1       5.247   1.975   0.353  1.00  0.00           C  
HETATM   37  C35 UNL     1       3.939   2.617   0.006  1.00  0.00           C  
HETATM   38  C36 UNL     1       3.497   3.681   1.015  1.00  0.00           C  
HETATM   39  C37 UNL     1       2.158   4.192   0.507  1.00  0.00           C  
HETATM   40  C38 UNL     1       1.647   5.379   1.272  1.00  0.00           C  
HETATM   41  C39 UNL     1       0.299   5.789   0.678  1.00  0.00           C  
HETATM   42  C40 UNL     1      -0.780   4.785   0.939  1.00  0.00           C  
HETATM   43  C41 UNL     1      -2.062   5.113   0.227  1.00  0.00           C  
HETATM   44  C42 UNL     1      -3.199   4.191   0.595  1.00  0.00           C  
HETATM   45  C43 UNL     1      -3.593   4.495   2.008  1.00  0.00           C  
HETATM   46  C44 UNL     1      -4.684   3.618   2.548  1.00  0.00           C  
HETATM   47  C45 UNL     1      -4.286   2.187   2.736  1.00  0.00           C  
HETATM   48  C46 UNL     1      -5.487   1.392   3.239  1.00  0.00           C  
HETATM   49  C47 UNL     1      -5.081   0.001   3.590  1.00  0.00           C  
HETATM   50  C48 UNL     1      -4.429  -0.781   2.479  1.00  0.00           C  
HETATM   51  C49 UNL     1      -4.045  -2.105   3.085  1.00  0.00           C  
HETATM   52  C50 UNL     1      -3.307  -3.039   2.232  1.00  0.00           C  
HETATM   53  C51 UNL     1      -2.038  -2.629   1.605  1.00  0.00           C  
HETATM   54  C52 UNL     1      -0.912  -2.160   2.431  1.00  0.00           C  
HETATM   55  C53 UNL     1      -1.072  -0.902   3.219  1.00  0.00           C  
HETATM   56  C54 UNL     1       0.243  -0.661   3.942  1.00  0.00           C  
HETATM   57  C55 UNL     1       0.204   0.584   4.787  1.00  0.00           C  
HETATM   58  C56 UNL     1      -0.843   0.561   5.844  1.00  0.00           C  
HETATM   59  C57 UNL     1      -0.763   1.859   6.608  1.00  0.00           C  
HETATM   60  C58 UNL     1      -0.980   3.063   5.758  1.00  0.00           C  
HETATM   61  H1  UNL     1       4.014   6.240  -3.450  1.00  0.00           H  
HETATM   62  H2  UNL     1       4.147   5.693  -5.158  1.00  0.00           H  
HETATM   63  H3  UNL     1       5.601   6.394  -4.386  1.00  0.00           H  
HETATM   64  H4  UNL     1       5.057   4.346  -2.657  1.00  0.00           H  
HETATM   65  H5  UNL     1       6.235   4.257  -4.027  1.00  0.00           H  
HETATM   66  H6  UNL     1       4.755   2.316  -4.176  1.00  0.00           H  
HETATM   67  H7  UNL     1       4.472   3.433  -5.548  1.00  0.00           H  
HETATM   68  H8  UNL     1       2.730   3.389  -3.036  1.00  0.00           H  
HETATM   69  H9  UNL     1       2.549   4.458  -4.444  1.00  0.00           H  
HETATM   70  H10 UNL     1       1.040   2.503  -4.655  1.00  0.00           H  
HETATM   71  H11 UNL     1       2.275   2.513  -5.964  1.00  0.00           H  
HETATM   72  H12 UNL     1       1.937   0.247  -5.066  1.00  0.00           H  
HETATM   73  H13 UNL     1       3.599   0.788  -4.709  1.00  0.00           H  
HETATM   74  H14 UNL     1       2.591  -0.302  -2.713  1.00  0.00           H  
HETATM   75  H15 UNL     1       2.806   1.471  -2.368  1.00  0.00           H  
HETATM   76  H16 UNL     1       0.504   1.929  -2.864  1.00  0.00           H  
HETATM   77  H17 UNL     1       0.228   0.249  -3.436  1.00  0.00           H  
HETATM   78  H18 UNL     1       0.828  -0.448  -0.950  1.00  0.00           H  
HETATM   79  H19 UNL     1       0.892   1.346  -0.638  1.00  0.00           H  
HETATM   80  H20 UNL     1      -1.420   1.642  -1.274  1.00  0.00           H  
HETATM   81  H21 UNL     1      -1.317   0.376  -0.014  1.00  0.00           H  
HETATM   82  H22 UNL     1      -1.574  -0.039  -3.020  1.00  0.00           H  
HETATM   83  H23 UNL     1      -1.391  -1.376  -1.838  1.00  0.00           H  
HETATM   84  H24 UNL     1      -3.680   0.695  -1.971  1.00  0.00           H  
HETATM   85  H25 UNL     1      -3.524  -0.549  -0.694  1.00  0.00           H  
HETATM   86  H26 UNL     1      -3.488  -2.287  -2.302  1.00  0.00           H  
HETATM   87  H27 UNL     1      -5.014  -1.320  -2.348  1.00  0.00           H  
HETATM   88  H28 UNL     1      -3.893   0.106  -4.196  1.00  0.00           H  
HETATM   89  H29 UNL     1      -2.532  -1.009  -4.205  1.00  0.00           H  
HETATM   90  H30 UNL     1      -3.824  -1.237  -6.165  1.00  0.00           H  
HETATM   91  H31 UNL     1      -5.355  -1.479  -5.345  1.00  0.00           H  
HETATM   92  H32 UNL     1      -2.904  -3.428  -5.404  1.00  0.00           H  
HETATM   93  H33 UNL     1      -4.324  -3.516  -6.437  1.00  0.00           H  
HETATM   94  H34 UNL     1      -5.847  -3.950  -4.702  1.00  0.00           H  
HETATM   95  H35 UNL     1      -4.610  -3.790  -3.426  1.00  0.00           H  
HETATM   96  H36 UNL     1      -5.094  -6.215  -4.190  1.00  0.00           H  
HETATM   97  H37 UNL     1      -4.517  -5.692  -5.810  1.00  0.00           H  
HETATM   98  H38 UNL     1      -2.849  -6.940  -4.655  1.00  0.00           H  
HETATM   99  H39 UNL     1      -2.299  -5.266  -4.989  1.00  0.00           H  
HETATM  100  H40 UNL     1      -3.057  -4.793  -2.462  1.00  0.00           H  
HETATM  101  H41 UNL     1      -3.395  -6.572  -2.427  1.00  0.00           H  
HETATM  102  H42 UNL     1      -1.017  -6.987  -3.010  1.00  0.00           H  
HETATM  103  H43 UNL     1      -0.705  -5.208  -2.903  1.00  0.00           H  
HETATM  104  H44 UNL     1      -1.621  -5.249  -0.533  1.00  0.00           H  
HETATM  105  H45 UNL     1      -1.831  -7.000  -0.657  1.00  0.00           H  
HETATM  106  H46 UNL     1       0.653  -7.191  -1.101  1.00  0.00           H  
HETATM  107  H47 UNL     1       0.812  -5.421  -0.783  1.00  0.00           H  
HETATM  108  H48 UNL     1      -0.207  -5.782   1.479  1.00  0.00           H  
HETATM  109  H49 UNL     1      -0.308  -7.541   1.164  1.00  0.00           H  
HETATM  110  H50 UNL     1       2.231  -7.551   0.814  1.00  0.00           H  
HETATM  111  H51 UNL     1       1.681  -7.238   2.496  1.00  0.00           H  
HETATM  112  H52 UNL     1       2.519  -5.125   0.499  1.00  0.00           H  
HETATM  113  H53 UNL     1       3.601  -5.852   1.703  1.00  0.00           H  
HETATM  114  H54 UNL     1       1.846  -5.094   3.429  1.00  0.00           H  
HETATM  115  H55 UNL     1       1.012  -4.255   2.003  1.00  0.00           H  
HETATM  116  H56 UNL     1       2.982  -2.840   1.695  1.00  0.00           H  
HETATM  117  H57 UNL     1       2.288  -2.592   3.325  1.00  0.00           H  
HETATM  118  H58 UNL     1       4.661  -4.350   2.497  1.00  0.00           H  
HETATM  119  H59 UNL     1       3.978  -4.285   4.149  1.00  0.00           H  
HETATM  120  H60 UNL     1       7.221  -0.865   3.426  1.00  0.00           H  
HETATM  121  H61 UNL     1       5.805   0.103   4.003  1.00  0.00           H  
HETATM  122  H62 UNL     1       6.925  -0.042   1.158  1.00  0.00           H  
HETATM  123  H63 UNL     1       7.131   1.325   2.341  1.00  0.00           H  
HETATM  124  H64 UNL     1       4.802   1.821   2.406  1.00  0.00           H  
HETATM  125  H65 UNL     1       4.405   0.332   1.403  1.00  0.00           H  
HETATM  126  H66 UNL     1       6.003   2.802   0.533  1.00  0.00           H  
HETATM  127  H67 UNL     1       5.640   1.358  -0.501  1.00  0.00           H  
HETATM  128  H68 UNL     1       3.958   3.078  -0.999  1.00  0.00           H  
HETATM  129  H69 UNL     1       3.122   1.848  -0.030  1.00  0.00           H  
HETATM  130  H70 UNL     1       3.392   3.304   2.029  1.00  0.00           H  
HETATM  131  H71 UNL     1       4.208   4.533   1.018  1.00  0.00           H  
HETATM  132  H72 UNL     1       1.472   3.345   0.512  1.00  0.00           H  
HETATM  133  H73 UNL     1       2.278   4.508  -0.570  1.00  0.00           H  
HETATM  134  H74 UNL     1       2.343   6.228   1.202  1.00  0.00           H  
HETATM  135  H75 UNL     1       1.471   5.154   2.336  1.00  0.00           H  
HETATM  136  H76 UNL     1      -0.000   6.770   1.098  1.00  0.00           H  
HETATM  137  H77 UNL     1       0.412   5.956  -0.424  1.00  0.00           H  
HETATM  138  H78 UNL     1      -0.897   4.666   2.031  1.00  0.00           H  
HETATM  139  H79 UNL     1      -0.456   3.779   0.526  1.00  0.00           H  
HETATM  140  H80 UNL     1      -1.873   4.993  -0.862  1.00  0.00           H  
HETATM  141  H81 UNL     1      -2.406   6.162   0.426  1.00  0.00           H  
HETATM  142  H82 UNL     1      -2.837   3.142   0.508  1.00  0.00           H  
HETATM  143  H83 UNL     1      -4.037   4.390  -0.077  1.00  0.00           H  
HETATM  144  H84 UNL     1      -2.715   4.492   2.693  1.00  0.00           H  
HETATM  145  H85 UNL     1      -3.994   5.550   2.000  1.00  0.00           H  
HETATM  146  H86 UNL     1      -5.539   3.668   1.829  1.00  0.00           H  
HETATM  147  H87 UNL     1      -5.036   4.052   3.500  1.00  0.00           H  
HETATM  148  H88 UNL     1      -3.421   2.080   3.390  1.00  0.00           H  
HETATM  149  H89 UNL     1      -4.017   1.785   1.729  1.00  0.00           H  
HETATM  150  H90 UNL     1      -5.909   1.867   4.143  1.00  0.00           H  
HETATM  151  H91 UNL     1      -6.236   1.320   2.423  1.00  0.00           H  
HETATM  152  H92 UNL     1      -4.385  -0.034   4.471  1.00  0.00           H  
HETATM  153  H93 UNL     1      -5.983  -0.574   3.886  1.00  0.00           H  
HETATM  154  H94 UNL     1      -5.177  -0.939   1.670  1.00  0.00           H  
HETATM  155  H95 UNL     1      -3.620  -0.182   2.081  1.00  0.00           H  
HETATM  156  H96 UNL     1      -3.709  -2.074   4.129  1.00  0.00           H  
HETATM  157  H97 UNL     1      -5.091  -2.612   3.219  1.00  0.00           H  
HETATM  158  H98 UNL     1      -3.060  -3.943   2.881  1.00  0.00           H  
HETATM  159  H99 UNL     1      -3.991  -3.496   1.460  1.00  0.00           H  
HETATM  160  HA0 UNL     1      -2.191  -1.964   0.698  1.00  0.00           H  
HETATM  161  HA1 UNL     1      -1.651  -3.578   1.094  1.00  0.00           H  
HETATM  162  HA2 UNL     1      -0.633  -2.970   3.159  1.00  0.00           H  
HETATM  163  HA3 UNL     1      -0.029  -1.969   1.743  1.00  0.00           H  
HETATM  164  HA4 UNL     1      -1.910  -0.810   3.885  1.00  0.00           H  
HETATM  165  HA5 UNL     1      -1.220  -0.085   2.443  1.00  0.00           H  
HETATM  166  HA6 UNL     1       1.020  -0.576   3.158  1.00  0.00           H  
HETATM  167  HA7 UNL     1       0.522  -1.503   4.596  1.00  0.00           H  
HETATM  168  HA8 UNL     1       0.033   1.441   4.079  1.00  0.00           H  
HETATM  169  HA9 UNL     1       1.183   0.776   5.265  1.00  0.00           H  
HETATM  170  HB0 UNL     1      -0.591  -0.243   6.576  1.00  0.00           H  
HETATM  171  HB1 UNL     1      -1.875   0.488   5.447  1.00  0.00           H  
HETATM  172  HB2 UNL     1      -1.590   1.839   7.375  1.00  0.00           H  
HETATM  173  HB3 UNL     1       0.166   1.972   7.186  1.00  0.00           H  
HETATM  174  HB4 UNL     1      -1.742   2.910   4.969  1.00  0.00           H  
HETATM  175  HB5 UNL     1      -0.066   3.476   5.311  1.00  0.00           H  
HETATM  176  HB6 UNL     1      -1.378   3.871   6.423  1.00  0.00           H  
CONECT    1    2   61   62   63
CONECT    2    3   64   65
CONECT    3    4   66   67
CONECT    4    5   68   69
CONECT    5    6   70   71
CONECT    6    7   72   73
CONECT    7    8   74   75
CONECT    8    9   76   77
CONECT    9   10   78   79
CONECT   10   11   80   81
CONECT   11   12   82   83
CONECT   12   13   84   85
CONECT   13   14   86   87
CONECT   14   15   88   89
CONECT   15   16   90   91
CONECT   16   17   92   93
CONECT   17   18   94   95
CONECT   18   19   96   97
CONECT   19   20   98   99
CONECT   20   21  100  101
CONECT   21   22  102  103
CONECT   22   23  104  105
CONECT   23   24  106  107
CONECT   24   25  108  109
CONECT   25   26  110  111
CONECT   26   27  112  113
CONECT   27   28  114  115
CONECT   28   29  116  117
CONECT   29   30  118  119
CONECT   30   31   31   32
CONECT   32   33
CONECT   33   34  120  121
CONECT   34   35  122  123
CONECT   35   36  124  125
CONECT   36   37  126  127
CONECT   37   38  128  129
CONECT   38   39  130  131
CONECT   39   40  132  133
CONECT   40   41  134  135
CONECT   41   42  136  137
CONECT   42   43  138  139
CONECT   43   44  140  141
CONECT   44   45  142  143
CONECT   45   46  144  145
CONECT   46   47  146  147
CONECT   47   48  148  149
CONECT   48   49  150  151
CONECT   49   50  152  153
CONECT   50   51  154  155
CONECT   51   52  156  157
CONECT   52   53  158  159
CONECT   53   54  160  161
CONECT   54   55  162  163
CONECT   55   56  164  165
CONECT   56   57  166  167
CONECT   57   58  168  169
CONECT   58   59  170  171
CONECT   59   60  172  173
CONECT   60  174  175  176
END
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SMILES for HMDB0032790 (Octacosyl triacontanoate)

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Download

INCHI for HMDB0032790 (Octacosyl triacontanoate)

InChI=1S/C58H116O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-34-36-38-40-42-44-46-48-50-52-54-56-58(59)60-57-55-53-51-49-47-45-43-41-39-37-35-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-57H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Octacosyl triacontanoic acidGenerator
Chemical FormulaC58H116O2
Average Molecular Weight845.5404
Monoisotopic Molecular Weight844.897532956
IUPAC Nameoctacosyl triacontanoate
Traditional Nameoctacosyl triacontanoate
CAS Registry Number87538-97-4
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C58H116O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-34-36-38-40-42-44-46-48-50-52-54-56-58(59)60-57-55-53-51-49-47-45-43-41-39-37-35-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-57H2,1-2H3
InChI KeyQYVJNQWOLBGEOX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as wax monoesters. These are waxes bearing an ester group at exactly one position.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentWax monoesters
Alternative Parents
Substituents
  • Wax monoester skeleton
  • Fatty alcohol ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point70 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1.5e-23 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.0e-05 g/LALOGPS
logP11.2ALOGPS
logP24.62ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count56ChemAxon
Refractivity270.56 m³·mol⁻¹ChemAxon
Polarizability124.02 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+325.87631661259
DarkChem[M-H]-307.25231661259
DeepCCS[M+H]+305.46630932474
DeepCCS[M-H]-303.10930932474
DeepCCS[M-2H]-335.99330932474
DeepCCS[M+Na]+311.5630932474
AllCCS[M+H]+316.132859911
AllCCS[M+H-H2O]+315.832859911
AllCCS[M+NH4]+316.332859911
AllCCS[M+Na]+316.432859911
AllCCS[M-H]-258.232859911
AllCCS[M+Na-2H]-259.432859911
AllCCS[M+HCOO]-260.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Octacosyl triacontanoateCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCC5467.3Standard polar33892256
Octacosyl triacontanoateCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCC5800.4Standard non polar33892256
Octacosyl triacontanoateCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCC6029.1Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octacosyl triacontanoate 10V, Positive-QTOFsplash10-0002-0000411190-2e15cc7b9d1ef052ea872016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octacosyl triacontanoate 20V, Positive-QTOFsplash10-000i-0001932310-e7f6620d316f2a083dc72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octacosyl triacontanoate 40V, Positive-QTOFsplash10-0a4l-2003676910-3974c7f2c323169a936f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octacosyl triacontanoate 10V, Negative-QTOFsplash10-000x-0000900080-32d446713f1646b5a41a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octacosyl triacontanoate 20V, Negative-QTOFsplash10-0zgi-0000900010-86c9f10d8fa925e75a152016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octacosyl triacontanoate 40V, Negative-QTOFsplash10-0a4l-5001900000-20e84da8dcd33f1dc16f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octacosyl triacontanoate 10V, Positive-QTOFsplash10-0002-5000400190-4db60f9629e0d508baee2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octacosyl triacontanoate 20V, Positive-QTOFsplash10-0a6v-9101300040-db2c0554f308ca2183f92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octacosyl triacontanoate 40V, Positive-QTOFsplash10-0a4l-9000000000-cb0045e9482e60b497aa2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octacosyl triacontanoate 10V, Negative-QTOFsplash10-0006-0000000090-57e31e7973838e9ee1a62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octacosyl triacontanoate 20V, Negative-QTOFsplash10-0006-0000400090-4cc200da58c0f6781d3c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octacosyl triacontanoate 40V, Negative-QTOFsplash10-0uk9-6101900000-196d24eaa40a1c448abc2021-09-22Wishart 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 IDFDB010762
KNApSAcK IDC00057623
Chemspider ID30776952
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound129837278
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1831621
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.