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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:00:49 UTC

Update Date

2022-11-23 22:29:19 UTC

HMDB ID

HMDB0258450

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Squalane

Description

Squalane belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on Squalane. This compound has been identified in human blood as reported by (PMID: 31557052 ). Squalane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Squalane is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1533004161501422D          

 30 29  0  0  0  0            999 V2000
   10.9461    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END

HMDB0258450
     RDKit          3D
SQUALANE
 92 91  0  0  0  0  0  0  0  0999 V2000
    9.6966   -0.2484    1.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622    0.7228    0.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4911    0.5402    1.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2576    0.3557   -0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2362    1.0919   -1.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8699    1.0270   -0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8544    1.7836   -1.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3337    3.2478   -1.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167    1.8027   -0.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0114    0.4070   -0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8633   -0.3047   -1.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3658   -1.7264   -1.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3218   -2.5613   -0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263   -1.7254   -1.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4790   -3.1301   -0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8551   -3.0679   -0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8114   -2.4701    1.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1821   -2.4475    1.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0609   -1.8440    3.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2270   -1.7539    0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8457   -0.3463    0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6733    0.5062   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1130    0.7597    0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3043    1.3421    1.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9794   -0.3064   -0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4265   -0.3565   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3206    0.6743   -0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2244    2.0361   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5574    1.9739    1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4110    2.8718   -0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3690   -1.2857    1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6071   -0.0207    0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9152    0.0407    2.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0016    1.7286    0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0395    1.4816    2.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9755    0.1080    2.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7340   -0.2277    1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0417   -0.7561   -0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2467    0.4350   -1.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5289    2.1310   -1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5340   -0.0265   -0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7743    1.4758    0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8586    1.4013   -2.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0632    3.3027   -2.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4647    3.9001   -1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8296    3.4440   -0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618    2.3490    0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7503    2.3483   -1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9639    0.4934   -0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6615   -0.1335    0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1280    0.2910   -2.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8023   -0.2690   -2.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2870   -2.1725   -2.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3651   -2.3775   -1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0583   -3.6144   -1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   -2.2487    0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3320   -1.0873   -1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516   -1.3427   -0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3732   -3.6440   -1.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1742   -3.6576   -0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2093   -4.1287   -0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5992   -2.5533   -0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300   -1.4680    1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1869   -3.1341    1.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5079   -3.5001    1.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5016   -0.8701    3.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498   -2.5319    3.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0291   -1.7301    3.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4039   -2.3299   -0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1572   -1.8396    1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5317    0.1354    1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8331   -0.4074    0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1313    1.4907   -0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3435    1.6621   -0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0394    0.7230    2.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3468    1.4189    2.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7043    2.3758    1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5619   -1.3496   -0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8624   -0.2688   -1.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6423   -0.6300    0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7588   -1.3504   -0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4186    0.3625   -0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3169    0.7115   -1.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3009    2.5964   -0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6488    2.1955    1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4029    0.9668    1.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0203    2.7781    1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1543    3.2273   -1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2628    2.1731   -0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6250    3.6902    0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
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 14 15  1  0
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  1 31  1  0
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  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
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  5 40  1  0
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 28 86  1  0
 29 87  1  0
 29 88  1  0
 29 89  1  0
 30 90  1  0
 30 91  1  0
 30 92  1  0
M  END


  Mrv1533004161501422D          

 30 29  0  0  0  0            999 V2000
   10.9461    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.3789    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258450

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3

> <INCHI_KEY>
PRAKJMSDJKAYCZ-UHFFFAOYSA-N

> <FORMULA>
C30H62

> <MOLECULAR_WEIGHT>
422.826

> <EXACT_MASS>
422.485151996

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
60.293918919594844

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6,10,15,19,23-hexamethyltetracosane

> <ALOGPS_LOGP>
10.43

> <JCHEM_LOGP>
12.855488440666665

> <ALOGPS_LOGS>
-8.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
139.5178

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.74e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
squalane

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258450
     RDKit          3D
SQUALANE
 92 91  0  0  0  0  0  0  0  0999 V2000
    9.6966   -0.2484    1.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622    0.7228    0.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4911    0.5402    1.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2576    0.3557   -0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2362    1.0919   -1.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8699    1.0270   -0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8544    1.7836   -1.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3337    3.2478   -1.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167    1.8027   -0.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0114    0.4070   -0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8633   -0.3047   -1.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3658   -1.7264   -1.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3218   -2.5613   -0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263   -1.7254   -1.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4790   -3.1301   -0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8551   -3.0679   -0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8114   -2.4701    1.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1821   -2.4475    1.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0609   -1.8440    3.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2270   -1.7539    0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8457   -0.3463    0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6733    0.5062   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1130    0.7597    0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3043    1.3421    1.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9794   -0.3064   -0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4265   -0.3565   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3206    0.6743   -0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2244    2.0361   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5574    1.9739    1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4110    2.8718   -0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3690   -1.2857    1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6071   -0.0207    0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9152    0.0407    2.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0016    1.7286    0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0395    1.4816    2.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9755    0.1080    2.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7340   -0.2277    1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0417   -0.7561   -0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2467    0.4350   -1.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5289    2.1310   -1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1413    0.5781   -2.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5340   -0.0265   -0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7743    1.4758    0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8586    1.4013   -2.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0632    3.3027   -2.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4647    3.9001   -1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8296    3.4440   -0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618    2.3490    0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7503    2.3483   -1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9639    0.4934   -0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6615   -0.1335    0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1280    0.2910   -2.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8023   -0.2690   -2.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2870   -2.1725   -2.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3651   -2.3775   -1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0583   -3.6144   -1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   -2.2487    0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3320   -1.0873   -1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516   -1.3427   -0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3732   -3.6440   -1.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1742   -3.6576   -0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2093   -4.1287   -0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5992   -2.5533   -0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300   -1.4680    1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1869   -3.1341    1.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5079   -3.5001    1.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5016   -0.8701    3.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498   -2.5319    3.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0291   -1.7301    3.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4039   -2.3299   -0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1572   -1.8396    1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5317    0.1354    1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8331   -0.4074    0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6696    0.0861   -1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1313    1.4907   -0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3435    1.6621   -0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0394    0.7230    2.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3468    1.4189    2.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7043    2.3758    1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5619   -1.3496   -0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8624   -0.2688   -1.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6423   -0.6300    0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7588   -1.3504   -0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4186    0.3625   -0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3169    0.7115   -1.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3009    2.5964   -0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6488    2.1955    1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4029    0.9668    1.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0203    2.7781    1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1543    3.2273   -1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2628    2.1731   -0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6250    3.6902    0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  0
 16 63  1  0
 17 64  1  0
 17 65  1  0
 18 66  1  0
 19 67  1  0
 19 68  1  0
 19 69  1  0
 20 70  1  0
 20 71  1  0
 21 72  1  0
 21 73  1  0
 22 74  1  0
 22 75  1  0
 23 76  1  0
 24 77  1  0
 24 78  1  0
 24 79  1  0
 25 80  1  0
 25 81  1  0
 26 82  1  0
 26 83  1  0
 27 84  1  0
 27 85  1  0
 28 86  1  0
 29 87  1  0
 29 88  1  0
 29 89  1  0
 30 90  1  0
 30 91  1  0
 30 92  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      20.433  13.337   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.766  14.107   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.766  15.647   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.434  14.107   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.767  13.337   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.101  14.107   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.101  15.647   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.435  13.337   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      29.768  14.107   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      31.102  13.337   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.436  14.107   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      32.436  15.647   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.769  13.337   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.103  14.107   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      36.437  13.337   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      37.770  14.107   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      39.104  13.337   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      39.104  11.797   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      40.438  14.107   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      41.772  13.337   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      43.105  14.107   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      44.439  13.337   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      44.439  11.797   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      45.773  14.107   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      47.106  13.337   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      48.440  14.107   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      49.774  13.337   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      51.107  14.107   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      49.774  11.797   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   58    0
END

COMPND    HMDB0258450
HETATM    1  C1  UNL     1       9.697  -0.248   1.314  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.562   0.723   0.881  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.491   0.540   1.895  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.258   0.356  -0.518  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.236   1.092  -1.270  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.870   1.027  -0.668  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.854   1.784  -1.521  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.334   3.248  -1.596  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.517   1.803  -0.838  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.011   0.407  -0.613  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.863  -0.305  -1.910  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.366  -1.726  -1.792  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.322  -2.561  -0.953  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.026  -1.725  -1.090  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.479  -3.130  -0.956  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.855  -3.068  -0.272  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.811  -2.470   1.111  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.182  -2.448   1.751  1.00  0.00           C  
HETATM   19  C19 UNL     1      -2.061  -1.844   3.113  1.00  0.00           C  
HETATM   20  C20 UNL     1      -3.227  -1.754   0.892  1.00  0.00           C  
HETATM   21  C21 UNL     1      -2.846  -0.346   0.639  1.00  0.00           C  
HETATM   22  C22 UNL     1      -3.673   0.506  -0.196  1.00  0.00           C  
HETATM   23  C23 UNL     1      -5.113   0.760   0.163  1.00  0.00           C  
HETATM   24  C24 UNL     1      -5.304   1.342   1.509  1.00  0.00           C  
HETATM   25  C25 UNL     1      -5.979  -0.306  -0.320  1.00  0.00           C  
HETATM   26  C26 UNL     1      -7.426  -0.356  -0.112  1.00  0.00           C  
HETATM   27  C27 UNL     1      -8.321   0.674  -0.631  1.00  0.00           C  
HETATM   28  C28 UNL     1      -8.224   2.036  -0.052  1.00  0.00           C  
HETATM   29  C29 UNL     1      -8.557   1.974   1.438  1.00  0.00           C  
HETATM   30  C30 UNL     1      -9.411   2.872  -0.641  1.00  0.00           C  
HETATM   31  H1  UNL     1       9.369  -1.286   1.259  1.00  0.00           H  
HETATM   32  H2  UNL     1      10.607  -0.021   0.730  1.00  0.00           H  
HETATM   33  H3  UNL     1       9.915   0.041   2.363  1.00  0.00           H  
HETATM   34  H4  UNL     1       9.002   1.729   0.983  1.00  0.00           H  
HETATM   35  H5  UNL     1       7.039   1.482   2.276  1.00  0.00           H  
HETATM   36  H6  UNL     1       7.976   0.108   2.832  1.00  0.00           H  
HETATM   37  H7  UNL     1       6.734  -0.228   1.635  1.00  0.00           H  
HETATM   38  H8  UNL     1       8.042  -0.756  -0.614  1.00  0.00           H  
HETATM   39  H9  UNL     1       9.247   0.435  -1.081  1.00  0.00           H  
HETATM   40  H10 UNL     1       7.529   2.131  -1.555  1.00  0.00           H  
HETATM   41  H11 UNL     1       7.141   0.578  -2.279  1.00  0.00           H  
HETATM   42  H12 UNL     1       5.534  -0.027  -0.594  1.00  0.00           H  
HETATM   43  H13 UNL     1       5.774   1.476   0.334  1.00  0.00           H  
HETATM   44  H14 UNL     1       4.859   1.401  -2.535  1.00  0.00           H  
HETATM   45  H15 UNL     1       6.063   3.303  -2.423  1.00  0.00           H  
HETATM   46  H16 UNL     1       4.465   3.900  -1.759  1.00  0.00           H  
HETATM   47  H17 UNL     1       5.830   3.444  -0.610  1.00  0.00           H  
HETATM   48  H18 UNL     1       3.662   2.349   0.132  1.00  0.00           H  
HETATM   49  H19 UNL     1       2.750   2.348  -1.457  1.00  0.00           H  
HETATM   50  H20 UNL     1       1.964   0.493  -0.186  1.00  0.00           H  
HETATM   51  H21 UNL     1       3.661  -0.133   0.127  1.00  0.00           H  
HETATM   52  H22 UNL     1       2.128   0.291  -2.517  1.00  0.00           H  
HETATM   53  H23 UNL     1       3.802  -0.269  -2.537  1.00  0.00           H  
HETATM   54  H24 UNL     1       2.287  -2.172  -2.811  1.00  0.00           H  
HETATM   55  H25 UNL     1       4.365  -2.378  -1.231  1.00  0.00           H  
HETATM   56  H26 UNL     1       3.058  -3.614  -1.095  1.00  0.00           H  
HETATM   57  H27 UNL     1       3.123  -2.249   0.112  1.00  0.00           H  
HETATM   58  H28 UNL     1       0.332  -1.087  -1.636  1.00  0.00           H  
HETATM   59  H29 UNL     1       1.252  -1.343  -0.048  1.00  0.00           H  
HETATM   60  H30 UNL     1       0.373  -3.644  -1.907  1.00  0.00           H  
HETATM   61  H31 UNL     1       1.174  -3.658  -0.250  1.00  0.00           H  
HETATM   62  H32 UNL     1      -1.209  -4.129  -0.125  1.00  0.00           H  
HETATM   63  H33 UNL     1      -1.599  -2.553  -0.925  1.00  0.00           H  
HETATM   64  H34 UNL     1      -0.330  -1.468   1.151  1.00  0.00           H  
HETATM   65  H35 UNL     1      -0.187  -3.134   1.745  1.00  0.00           H  
HETATM   66  H36 UNL     1      -2.508  -3.500   1.862  1.00  0.00           H  
HETATM   67  H37 UNL     1      -1.502  -0.870   3.099  1.00  0.00           H  
HETATM   68  H38 UNL     1      -1.450  -2.532   3.734  1.00  0.00           H  
HETATM   69  H39 UNL     1      -3.029  -1.730   3.633  1.00  0.00           H  
HETATM   70  H40 UNL     1      -3.404  -2.330  -0.009  1.00  0.00           H  
HETATM   71  H41 UNL     1      -4.157  -1.840   1.539  1.00  0.00           H  
HETATM   72  H42 UNL     1      -2.532   0.135   1.620  1.00  0.00           H  
HETATM   73  H43 UNL     1      -1.833  -0.407   0.112  1.00  0.00           H  
HETATM   74  H44 UNL     1      -3.670   0.086  -1.246  1.00  0.00           H  
HETATM   75  H45 UNL     1      -3.131   1.491  -0.324  1.00  0.00           H  
HETATM   76  H46 UNL     1      -5.344   1.662  -0.550  1.00  0.00           H  
HETATM   77  H47 UNL     1      -6.039   0.723   2.093  1.00  0.00           H  
HETATM   78  H48 UNL     1      -4.347   1.419   2.099  1.00  0.00           H  
HETATM   79  H49 UNL     1      -5.704   2.376   1.539  1.00  0.00           H  
HETATM   80  H50 UNL     1      -5.562  -1.350  -0.157  1.00  0.00           H  
HETATM   81  H51 UNL     1      -5.862  -0.269  -1.491  1.00  0.00           H  
HETATM   82  H52 UNL     1      -7.642  -0.630   0.969  1.00  0.00           H  
HETATM   83  H53 UNL     1      -7.759  -1.350  -0.621  1.00  0.00           H  
HETATM   84  H54 UNL     1      -9.419   0.362  -0.455  1.00  0.00           H  
HETATM   85  H55 UNL     1      -8.317   0.712  -1.770  1.00  0.00           H  
HETATM   86  H56 UNL     1      -7.301   2.596  -0.230  1.00  0.00           H  
HETATM   87  H57 UNL     1      -9.649   2.195   1.624  1.00  0.00           H  
HETATM   88  H58 UNL     1      -8.403   0.967   1.860  1.00  0.00           H  
HETATM   89  H59 UNL     1      -8.020   2.778   1.986  1.00  0.00           H  
HETATM   90  H60 UNL     1      -9.154   3.227  -1.644  1.00  0.00           H  
HETATM   91  H61 UNL     1     -10.263   2.173  -0.675  1.00  0.00           H  
HETATM   92  H62 UNL     1      -9.625   3.690   0.050  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    4   34
CONECT    3   35   36   37
CONECT    4    5   38   39
CONECT    5    6   40   41
CONECT    6    7   42   43
CONECT    7    8    9   44
CONECT    8   45   46   47
CONECT    9   10   48   49
CONECT   10   11   50   51
CONECT   11   12   52   53
CONECT   12   13   14   54
CONECT   13   55   56   57
CONECT   14   15   58   59
CONECT   15   16   60   61
CONECT   16   17   62   63
CONECT   17   18   64   65
CONECT   18   19   20   66
CONECT   19   67   68   69
CONECT   20   21   70   71
CONECT   21   22   72   73
CONECT   22   23   74   75
CONECT   23   24   25   76
CONECT   24   77   78   79
CONECT   25   26   80   81
CONECT   26   27   82   83
CONECT   27   28   84   85
CONECT   28   29   30   86
CONECT   29   87   88   89
CONECT   30   90   91   92
END

HMDB0258450
     RDKit          3D
SQUALANE
 92 91  0  0  0  0  0  0  0  0999 V2000
    9.6966   -0.2484    1.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622    0.7228    0.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4911    0.5402    1.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2576    0.3557   -0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2362    1.0919   -1.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8699    1.0270   -0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8544    1.7836   -1.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3337    3.2478   -1.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167    1.8027   -0.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0114    0.4070   -0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8633   -0.3047   -1.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3658   -1.7264   -1.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3218   -2.5613   -0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263   -1.7254   -1.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4790   -3.1301   -0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8551   -3.0679   -0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8114   -2.4701    1.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1821   -2.4475    1.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0609   -1.8440    3.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2270   -1.7539    0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8457   -0.3463    0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6733    0.5062   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1130    0.7597    0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3043    1.3421    1.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9794   -0.3064   -0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4265   -0.3565   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3206    0.6743   -0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2244    2.0361   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5574    1.9739    1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4110    2.8718   -0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3690   -1.2857    1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6071   -0.0207    0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9152    0.0407    2.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0016    1.7286    0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0395    1.4816    2.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9755    0.1080    2.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7340   -0.2277    1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0417   -0.7561   -0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2467    0.4350   -1.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5289    2.1310   -1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1413    0.5781   -2.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5340   -0.0265   -0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7743    1.4758    0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8586    1.4013   -2.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0632    3.3027   -2.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4647    3.9001   -1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8296    3.4440   -0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618    2.3490    0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7503    2.3483   -1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9639    0.4934   -0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6615   -0.1335    0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1280    0.2910   -2.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8023   -0.2690   -2.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2870   -2.1725   -2.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3651   -2.3775   -1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0583   -3.6144   -1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   -2.2487    0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3320   -1.0873   -1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516   -1.3427   -0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3732   -3.6440   -1.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1742   -3.6576   -0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2093   -4.1287   -0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5992   -2.5533   -0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300   -1.4680    1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1869   -3.1341    1.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5079   -3.5001    1.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5016   -0.8701    3.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498   -2.5319    3.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0291   -1.7301    3.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4039   -2.3299   -0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1572   -1.8396    1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5317    0.1354    1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8331   -0.4074    0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6696    0.0861   -1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1313    1.4907   -0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3435    1.6621   -0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0394    0.7230    2.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3468    1.4189    2.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7043    2.3758    1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5619   -1.3496   -0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8624   -0.2688   -1.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6423   -0.6300    0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7588   -1.3504   -0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4186    0.3625   -0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3169    0.7115   -1.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3009    2.5964   -0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6488    2.1955    1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4029    0.9668    1.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0203    2.7781    1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1543    3.2273   -1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2628    2.1731   -0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6250    3.6902    0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  0
 16 63  1  0
 17 64  1  0
 17 65  1  0
 18 66  1  0
 19 67  1  0
 19 68  1  0
 19 69  1  0
 20 70  1  0
 20 71  1  0
 21 72  1  0
 21 73  1  0
 22 74  1  0
 22 75  1  0
 23 76  1  0
 24 77  1  0
 24 78  1  0
 24 79  1  0
 25 80  1  0
 25 81  1  0
 26 82  1  0
 26 83  1  0
 27 84  1  0
 27 85  1  0
 28 86  1  0
 29 87  1  0
 29 88  1  0
 29 89  1  0
 30 90  1  0
 30 91  1  0
 30 92  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Perhydrosqualene	MeSH

Chemical Formula

C₃₀H₆₂

Average Molecular Weight

422.826

Monoisotopic Molecular Weight

422.485151996

IUPAC Name

2,6,10,15,19,23-hexamethyltetracosane

Traditional Name

squalane

CAS Registry Number

Not Available

SMILES

CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C

InChI Identifier

InChI=1S/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3

InChI Key

PRAKJMSDJKAYCZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Branched alkanes

Substituents

Triterpenoid
Branched alkane
Acyclic alkane
Saturated hydrocarbon
Alkane
Hydrocarbon
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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
logP	10.43	ALOGPS
logP	12.86	ChemAxon
logS	-8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	139.52 m³·mol⁻¹	ChemAxon
Polarizability	60.29 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
DeepCCS	[M+H]+	217.984	30932474
DeepCCS	[M-H]-	215.434	30932474
DeepCCS	[M-2H]-	249.227	30932474
DeepCCS	[M+Na]+	224.579	30932474
AllCCS	[M+H]+	224.9	32859911
AllCCS	[M+H-H2O]+	223.1	32859911
AllCCS	[M+NH4]+	226.4	32859911
AllCCS	[M+Na]+	226.9	32859911
AllCCS	[M-H]-	209.4	32859911
AllCCS	[M+Na-2H]-	213.7	32859911
AllCCS	[M+HCOO]-	218.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
SQUALANE	CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C	2469.7	Standard polar	33892256
SQUALANE	CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C	2631.1	Standard non polar	33892256
SQUALANE	CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C	2616.7	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 - Squalane GC-MS (Non-derivatized) - 70eV, Positive	splash10-053f-5955200000-7899bdf14e1f7f51fbb8	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Squalane 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 - Squalane 10V, Positive-QTOF	splash10-00di-0111900000-9236ce6f78200dc2f3ee	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Squalane 20V, Positive-QTOF	splash10-00di-6897500000-6463f3c42c80a33f4ecc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Squalane 40V, Positive-QTOF	splash10-0aor-9465000000-4af16aac045a51f82d0b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Squalane 10V, Negative-QTOF	splash10-00di-0000900000-3c47de5f39d7ba552420	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Squalane 20V, Negative-QTOF	splash10-00di-0000900000-b20ef38728c0314dccd1	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Squalane 40V, Negative-QTOF	splash10-0a4i-4898800000-914e5c428815b8d0c8b6	2016-08-04	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB11420

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

7798

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Squalane

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1284301

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Squalane (HMDB0258450)

MOL for HMDB0258450 (Squalane)

3D MOL for HMDB0258450 (Squalane)

3D SDF for HMDB0258450 (Squalane)

3D-SDF for HMDB0258450 (Squalane)

PDB for HMDB0258450 (Squalane)

3D PDB for HMDB0258450 (Squalane)

SMILES for HMDB0258450 (Squalane)

INCHI for HMDB0258450 (Squalane)

Structure for HMDB0258450 (Squalane)

3D Structure for HMDB0258450 (Squalane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra