NP-MRD: Showing NP-Card for Squalene (NP0001042)

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Record Information

Version

1.0

Created at

2005-11-16 15:48:42 UTC

Updated at

2021-08-19 23:58:42 UTC

NP-MRD ID

NP0001042

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Squalene

Description

Squalene is a natural raw material found in human sebum (5%) and in shark-liver oil. An unsaturated aliphatic hydrocarbon (carotenoid) with six unconjugated double bonds. (Hawley's Condensed Chemical Reference) Biological Source: Found in fish liver oils, yeast lipids and many vegetable oils, e.G. Palm oil, cottonseed oil, rapeseed oil. Volatile component of scent material from Saguinus oedipus (cotton-top tamarin monkey) and Saguinus fuscicollis (saddle-back tamarin monkey). Component of adult human sebum principally responsible for the fixing of fingerprints (ChemNetBase) Squalene is a natural organic compound originally obtained for commercial purposes primarily from shark liver oil, though there are botanical sources as well, including rice bran, wheat germ, and olives. All higher organisms produce squalene, including humans. It is a hydrocarbon and a triterpene. -- Wikipedia; Squalene is the biochemical precursor to the whole family of steroids. Oxidation of one of the terminal double bonds of squalene yields 2,3-squalene oxide which undergoes enzyme-catalyzed cyclization to afford lanosterol, which is then elaborated into cholesterol and other steroids. -- Wikipedia; Squalene is a low density compound often stored in the bodies of cartilaginous fishes such as sharks, which lack a swim bladder and must therefore reduce their body density with fats and oils. Squalene, which is stored mainly in the shark's liver, is lighter than water with a specific gravity of 0.855. -- Wikipedia Uses: Bactericide. Intermediate in the manufacture of pharmaceuticals, rubber chemicals and coloring materials (Physical Constants of Chemical Substances).

Structure

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


  Mrv1652309032023592D          

 30 29  0  0  0  0            999 V2000
 9995.7657 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4804 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1951 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9121 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6267 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3418 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0553 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7707 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4862 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1997 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.9152 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.6307 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.3441 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.0596 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.7731 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.4885 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.2040 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.4885 9997.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.6307 9997.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7707 9997.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1951 9999.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.0511 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.3364 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.6215 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.9068 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.1922 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.4776 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.7626 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.4776 9999.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.3364 9999.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 21  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  2  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 30  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END

HMDB0000256
     RDKit          3D
Squalene
 80 79  0  0  0  0  0  0  0  0999 V2000
    7.4816    2.5708   -0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9125    2.7055    0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8103    4.1087    1.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5037    1.6968    1.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5402    0.2812    0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1608   -0.3478    0.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2511    0.3352   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4957    0.4465   -1.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1417    0.8844    0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1325    1.5995   -0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7982    0.9373   -0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7532   -0.4559   -0.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5650   -1.5186   -0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0388   -0.7855   -1.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0813   -2.1664   -2.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2429   -3.8279   -0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1797   -5.1471   -0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762   -3.7630    1.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7727   -2.4241    1.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6720   -1.4031    1.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6966   -1.4008    0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1805   -2.6334   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4732   -0.1360    0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9021    1.0547    1.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7638    2.2246    0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2651    3.2700    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8250    3.3080   -0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1432    4.3989   -0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3057    3.3352   -0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6663    2.8478   -1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8893    1.5922   -1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0702    4.1558    1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0936    1.9005    2.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1123   -0.2800    1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2953   -1.4055    0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7280   -0.4058    1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4255   -0.0657   -1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6009    1.5167   -1.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828    0.0351   -2.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9399    0.8194    1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4891    1.7063   -1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0730    2.6379    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146    0.9417    0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0600    1.5755   -0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4383   -1.7862   -0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9958   -1.2467    0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9699   -2.4435   -0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6501   -0.0189   -2.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0676   -2.1089   -3.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6979   -2.8321   -1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1647   -2.0075   -2.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6008   -3.6907   -2.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9747   -1.7731   -0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0736   -5.3484   -1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2047   -5.9359   -0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978   -5.2536   -1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7914   -4.2565    1.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4800   -4.4740    1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8425   -2.5950    3.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4561   -0.3522    1.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3022   -2.4903   -0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9626    0.9907    2.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8188    2.2049    0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5569    4.2682   -0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1885    3.2385    0.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5319    2.4337   -0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1753    4.2798    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
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 21 22  1  0
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  1 31  1  0
  1 32  1  0
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 27 74  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  0
 30 79  1  0
 30 80  1  0
M  END


  Mrv1652309032023592D          

 30 29  0  0  0  0            999 V2000
 9995.7657 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4804 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1951 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9121 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6267 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3418 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0553 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7707 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4862 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1997 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.9152 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.6307 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.3441 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.0596 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.7731 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.4885 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.2040 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.4885 9997.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.6307 9997.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7707 9997.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1951 9999.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.0511 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.3364 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.6215 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.9068 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.1922 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.4776 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.7626 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.4776 9999.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.3364 9999.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 21  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  2  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 30  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001042

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H50/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/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+

> <INCHI_KEY>
YYGNTYWPHWGJRM-AAJYLUCBSA-N

> <FORMULA>
C30H50

> <MOLECULAR_WEIGHT>
410.73

> <EXACT_MASS>
410.39125161

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
56.16810415012681

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene

> <ALOGPS_LOGP>
8.64

> <JCHEM_LOGP>
10.422011552666666

> <ALOGPS_LOGS>
-5.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
144.61780000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.02e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
squalene

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000256
     RDKit          3D
Squalene
 80 79  0  0  0  0  0  0  0  0999 V2000
    7.4816    2.5708   -0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9125    2.7055    0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8103    4.1087    1.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5037    1.6968    1.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5402    0.2812    0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1608   -0.3478    0.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2511    0.3352   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4957    0.4465   -1.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1417    0.8844    0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1325    1.5995   -0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7982    0.9373   -0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7532   -0.4559   -0.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5650   -1.5186   -0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0388   -0.7855   -1.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0813   -2.1664   -2.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4886   -2.7373   -2.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9231   -2.7325   -0.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2429   -3.8279   -0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1797   -5.1471   -0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762   -3.7630    1.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7727   -2.4241    1.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6720   -1.4031    1.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6966   -1.4008    0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1805   -2.6334   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4732   -0.1360    0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9021    1.0547    1.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7638    2.2246    0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2651    3.2700    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8250    3.3080   -0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1432    4.3989   -0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3057    3.3352   -0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6663    2.8478   -1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8893    1.5922   -1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0702    4.1558    1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896    4.7622    0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7833    4.4335    1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0936    1.9005    2.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0323    0.0531   -0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1123   -0.2800    1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2953   -1.4055    0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7280   -0.4058    1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4255   -0.0657   -1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6009    1.5167   -1.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828    0.0351   -2.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9399    0.8194    1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4891    1.7063   -1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0730    2.6379    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146    0.9417    0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0600    1.5755   -0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4383   -1.7862   -0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9958   -1.2467    0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9699   -2.4435   -0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6501   -0.0189   -2.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0676   -2.1089   -3.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6979   -2.8321   -1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1647   -2.0075   -2.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6008   -3.6907   -2.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9747   -1.7731   -0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0736   -5.3484   -1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2047   -5.9359   -0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978   -5.2536   -1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7914   -4.2565    1.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4800   -4.4740    1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904   -2.0022    1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8425   -2.5950    3.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4561   -0.3522    1.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3022   -2.4903   -0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1915   -3.5307    0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7298   -2.7017   -0.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5369    0.0585   -0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4967   -0.3157    0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8740    1.2899    0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9626    0.9907    2.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8188    2.2049    0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5569    4.2682   -0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1885    3.2385    0.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5319    2.4337   -0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7709    5.3804    0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1799    4.5204   -1.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1753    4.2798    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 19 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 24 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  0
 30 79  1  0
 30 80  1  0
M  END

HEADER    PROTEIN                                 03-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-20         0                                  
HETATM    1  C   UNK     0    8658.7638665.117   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8660.0978664.348   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8661.4318665.117   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8662.7698664.348   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8664.1038665.117   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8665.4388664.348   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8666.7708665.117   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8668.1058664.348   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8669.4418665.117   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8670.7738664.348   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8672.1088665.117   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8673.4448664.348   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8674.7768665.117   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8676.1118664.348   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8677.4438665.117   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8678.7798664.348   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8680.1148665.117   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8678.7798662.807   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8673.4448662.807   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8668.1058662.807   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8661.4318666.656   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8657.4298664.348   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8656.0958665.117   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8654.7608664.348   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8653.4268665.117   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8652.0928664.348   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8650.7588665.117   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8649.4248664.348   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8650.7588666.656   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8656.0958666.656   0.000  0.00  0.00           C+0
CONECT    1    2   22                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   21                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   20                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   12                                                            
CONECT   20    8                                                            
CONECT   21    3                                                            
CONECT   22    1   23                                                       
CONECT   23   22   24   30                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   23                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   58    0
END

COMPND    HMDB0000256
HETATM    1  C1  UNL     1       7.482   2.571  -0.859  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.912   2.705   0.500  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.810   4.109   1.041  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.504   1.697   1.235  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.540   0.281   0.840  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.161  -0.348   0.827  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.251   0.335  -0.118  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.496   0.447  -1.567  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.142   0.884   0.365  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.132   1.600  -0.439  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.798   0.937  -0.355  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.753  -0.456  -0.847  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.565  -1.519  -0.222  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.039  -0.785  -1.865  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.081  -2.166  -2.352  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.489  -2.737  -2.208  1.00  0.00           C  
HETATM   17  C17 UNL     1      -1.923  -2.732  -0.781  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.243  -3.828  -0.120  1.00  0.00           C  
HETATM   19  C19 UNL     1      -2.180  -5.147  -0.791  1.00  0.00           C  
HETATM   20  C20 UNL     1      -2.676  -3.763   1.301  1.00  0.00           C  
HETATM   21  C21 UNL     1      -2.773  -2.424   1.891  1.00  0.00           C  
HETATM   22  C22 UNL     1      -3.672  -1.403   1.445  1.00  0.00           C  
HETATM   23  C23 UNL     1      -4.697  -1.401   0.658  1.00  0.00           C  
HETATM   24  C24 UNL     1      -5.181  -2.633  -0.004  1.00  0.00           C  
HETATM   25  C25 UNL     1      -5.473  -0.136   0.349  1.00  0.00           C  
HETATM   26  C26 UNL     1      -4.902   1.055   1.056  1.00  0.00           C  
HETATM   27  C27 UNL     1      -5.764   2.225   0.663  1.00  0.00           C  
HETATM   28  C28 UNL     1      -5.265   3.270   0.038  1.00  0.00           C  
HETATM   29  C29 UNL     1      -3.825   3.308  -0.289  1.00  0.00           C  
HETATM   30  C30 UNL     1      -6.143   4.399  -0.332  1.00  0.00           C  
HETATM   31  H1  UNL     1       8.306   3.335  -0.945  1.00  0.00           H  
HETATM   32  H2  UNL     1       6.666   2.848  -1.576  1.00  0.00           H  
HETATM   33  H3  UNL     1       7.889   1.592  -1.105  1.00  0.00           H  
HETATM   34  H4  UNL     1       6.070   4.156   1.861  1.00  0.00           H  
HETATM   35  H5  UNL     1       6.490   4.762   0.189  1.00  0.00           H  
HETATM   36  H6  UNL     1       7.783   4.433   1.445  1.00  0.00           H  
HETATM   37  H7  UNL     1       6.094   1.900   2.238  1.00  0.00           H  
HETATM   38  H8  UNL     1       7.032   0.053  -0.102  1.00  0.00           H  
HETATM   39  H9  UNL     1       7.112  -0.280   1.636  1.00  0.00           H  
HETATM   40  H10 UNL     1       5.295  -1.406   0.483  1.00  0.00           H  
HETATM   41  H11 UNL     1       4.728  -0.406   1.831  1.00  0.00           H  
HETATM   42  H12 UNL     1       5.426  -0.066  -1.890  1.00  0.00           H  
HETATM   43  H13 UNL     1       4.601   1.517  -1.858  1.00  0.00           H  
HETATM   44  H14 UNL     1       3.683   0.035  -2.193  1.00  0.00           H  
HETATM   45  H15 UNL     1       2.940   0.819   1.448  1.00  0.00           H  
HETATM   46  H16 UNL     1       2.489   1.706  -1.498  1.00  0.00           H  
HETATM   47  H17 UNL     1       2.073   2.638   0.003  1.00  0.00           H  
HETATM   48  H18 UNL     1       0.415   0.942   0.704  1.00  0.00           H  
HETATM   49  H19 UNL     1       0.060   1.576  -0.904  1.00  0.00           H  
HETATM   50  H20 UNL     1       2.438  -1.786  -0.878  1.00  0.00           H  
HETATM   51  H21 UNL     1       1.996  -1.247   0.764  1.00  0.00           H  
HETATM   52  H22 UNL     1       0.970  -2.443  -0.029  1.00  0.00           H  
HETATM   53  H23 UNL     1      -0.650  -0.019  -2.327  1.00  0.00           H  
HETATM   54  H24 UNL     1       0.068  -2.109  -3.474  1.00  0.00           H  
HETATM   55  H25 UNL     1       0.698  -2.832  -1.988  1.00  0.00           H  
HETATM   56  H26 UNL     1      -2.165  -2.007  -2.741  1.00  0.00           H  
HETATM   57  H27 UNL     1      -1.601  -3.691  -2.714  1.00  0.00           H  
HETATM   58  H28 UNL     1      -1.975  -1.773  -0.260  1.00  0.00           H  
HETATM   59  H29 UNL     1      -3.074  -5.348  -1.432  1.00  0.00           H  
HETATM   60  H30 UNL     1      -2.205  -5.936  -0.009  1.00  0.00           H  
HETATM   61  H31 UNL     1      -1.298  -5.254  -1.457  1.00  0.00           H  
HETATM   62  H32 UNL     1      -1.791  -4.257   1.918  1.00  0.00           H  
HETATM   63  H33 UNL     1      -3.480  -4.474   1.568  1.00  0.00           H  
HETATM   64  H34 UNL     1      -1.690  -2.002   1.849  1.00  0.00           H  
HETATM   65  H35 UNL     1      -2.842  -2.595   3.026  1.00  0.00           H  
HETATM   66  H36 UNL     1      -3.456  -0.352   1.863  1.00  0.00           H  
HETATM   67  H37 UNL     1      -6.302  -2.490  -0.255  1.00  0.00           H  
HETATM   68  H38 UNL     1      -5.192  -3.531   0.607  1.00  0.00           H  
HETATM   69  H39 UNL     1      -4.730  -2.702  -1.000  1.00  0.00           H  
HETATM   70  H40 UNL     1      -5.537   0.059  -0.720  1.00  0.00           H  
HETATM   71  H41 UNL     1      -6.497  -0.316   0.740  1.00  0.00           H  
HETATM   72  H42 UNL     1      -3.874   1.290   0.742  1.00  0.00           H  
HETATM   73  H43 UNL     1      -4.963   0.991   2.152  1.00  0.00           H  
HETATM   74  H44 UNL     1      -6.819   2.205   0.898  1.00  0.00           H  
HETATM   75  H45 UNL     1      -3.557   4.268  -0.788  1.00  0.00           H  
HETATM   76  H46 UNL     1      -3.188   3.239   0.639  1.00  0.00           H  
HETATM   77  H47 UNL     1      -3.532   2.434  -0.912  1.00  0.00           H  
HETATM   78  H48 UNL     1      -5.771   5.380   0.044  1.00  0.00           H  
HETATM   79  H49 UNL     1      -6.180   4.520  -1.451  1.00  0.00           H  
HETATM   80  H50 UNL     1      -7.175   4.280   0.007  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    4    4
CONECT    3   34   35   36
CONECT    4    5   37
CONECT    5    6   38   39
CONECT    6    7   40   41
CONECT    7    8    9    9
CONECT    8   42   43   44
CONECT    9   10   45
CONECT   10   11   46   47
CONECT   11   12   48   49
CONECT   12   13   14   14
CONECT   13   50   51   52
CONECT   14   15   53
CONECT   15   16   54   55
CONECT   16   17   56   57
CONECT   17   18   18   58
CONECT   18   19   20
CONECT   19   59   60   61
CONECT   20   21   62   63
CONECT   21   22   64   65
CONECT   22   23   23   66
CONECT   23   24   25
CONECT   24   67   68   69
CONECT   25   26   70   71
CONECT   26   27   72   73
CONECT   27   28   28   74
CONECT   28   29   30
CONECT   29   75   76   77
CONECT   30   78   79   80
END

HMDB0000256
     RDKit          3D
Squalene
 80 79  0  0  0  0  0  0  0  0999 V2000
    7.4816    2.5708   -0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9125    2.7055    0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8103    4.1087    1.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5037    1.6968    1.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5402    0.2812    0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1608   -0.3478    0.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2511    0.3352   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4957    0.4465   -1.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1417    0.8844    0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1325    1.5995   -0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7982    0.9373   -0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7532   -0.4559   -0.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5650   -1.5186   -0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0388   -0.7855   -1.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0813   -2.1664   -2.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4886   -2.7373   -2.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9231   -2.7325   -0.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2429   -3.8279   -0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1797   -5.1471   -0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762   -3.7630    1.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7727   -2.4241    1.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6720   -1.4031    1.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6966   -1.4008    0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1805   -2.6334   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4732   -0.1360    0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9021    1.0547    1.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7638    2.2246    0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2651    3.2700    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8250    3.3080   -0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1432    4.3989   -0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3057    3.3352   -0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6663    2.8478   -1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8893    1.5922   -1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0702    4.1558    1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896    4.7622    0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7833    4.4335    1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0936    1.9005    2.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0323    0.0531   -0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1123   -0.2800    1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2953   -1.4055    0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7280   -0.4058    1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4255   -0.0657   -1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6009    1.5167   -1.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828    0.0351   -2.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9399    0.8194    1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4891    1.7063   -1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0730    2.6379    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146    0.9417    0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0600    1.5755   -0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4383   -1.7862   -0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9958   -1.2467    0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9699   -2.4435   -0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6501   -0.0189   -2.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0676   -2.1089   -3.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6979   -2.8321   -1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1647   -2.0075   -2.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6008   -3.6907   -2.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9747   -1.7731   -0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0736   -5.3484   -1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2047   -5.9359   -0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978   -5.2536   -1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7914   -4.2565    1.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4800   -4.4740    1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904   -2.0022    1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8425   -2.5950    3.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4561   -0.3522    1.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3022   -2.4903   -0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1915   -3.5307    0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7298   -2.7017   -0.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5369    0.0585   -0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4967   -0.3157    0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8740    1.2899    0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9626    0.9907    2.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8188    2.2049    0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5569    4.2682   -0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1885    3.2385    0.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5319    2.4337   -0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7709    5.3804    0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1799    4.5204   -1.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1753    4.2798    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 19 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 24 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  0
 30 79  1  0
 30 80  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(all-e)-2,6,10,15,19,23-Hexamethyl-2,6,10,14,18,22-tetracosahexaene	ChEBI
Spinacene	ChEBI
Supraene	ChEBI
(e,e,e,e)-Squalene	HMDB
all-trans-Squalene	HMDB
trans-Squalene	HMDB
Squalene	HMDB

Chemical Formula

C₃₀H₅₀

Average Mass

410.7180 Da

Monoisotopic Mass

410.39125 Da

IUPAC Name

(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene

Traditional Name

squalene

CAS Registry Number

111-02-4

SMILES

CC(C)=CCC\C(C)=C/CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC=C(C)C

InChI Identifier

InChI=1S/C30H50/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/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23-,30-24+

InChI Key

YYGNTYWPHWGJRM-FLHYQJCXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl₃, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Abelmoschus esculentus	FooDB	FooDB
Abrus precatorius	KNApSAcK Database	22123792
Abutilon indicum	Plant	KNApSAcK
Acacia pennatula	Plant	KNApSAcK
Acacia x cedilloi	LOTUS Database	35616633
Achyrocline alata	LOTUS Database	35616633
Actinidia chinensis	FooDB	FooDB
Agaricus bisporus	FooDB	FooDB
Agave	FooDB	FooDB
Agave decipiens	LOTUS Database	35616633
Aleurites cordata	KNApSAcK Database	22123792
Aleuritopteris farinosa	LOTUS Database	35616633
Allium ampeloprasum	FooDB	FooDB
Allium ascalonicum	FooDB	FooDB
Allium cepa	FooDB	FooDB
Allium cepa L.	FooDB	FooDB
Allium fistulosum	FooDB	FooDB
Allium sativum	KNApSAcK Database	22123792
Allium schoenoprasum	FooDB	FooDB
Allium tuberosum	FooDB	FooDB
Aloysia triphylla	FooDB	FooDB
Alsophila podophylla	LOTUS Database	35616633
Amaranthus	FooDB	FooDB
Amaranthus caudatus	LOTUS Database	35616633
Ambrosia trifida	LOTUS Database	35616633
Amelanchier alnifolia	FooDB	FooDB
Anacardium occidentale	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Ananas comosus	FooDB	FooDB
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anethum graveolens	FooDB	FooDB
Angelica keiskei	FooDB	FooDB
Annona cherimola	FooDB	FooDB
Annona muricata	FooDB	FooDB
Annona reticulata	FooDB	FooDB
Annona squamosa	FooDB	FooDB
Anser anser	FooDB	FooDB
Anthriscus cerefolium	FooDB	FooDB
Antidesma pentandrum	LOTUS Database	35616633
Antidorcas marsupialis	LOTUS Database	35616633
Apium graveolens	FooDB	FooDB
Apium graveolens var. dulce	FooDB	FooDB
Apium graveolens var. rapaceum	FooDB	FooDB
Apium graveolens var. secalinum	FooDB	FooDB
Arabidopsis thaliana	KNApSAcK Database	22123792
Arachis hypogaea	FooDB	FooDB
Arctium lappa	FooDB	FooDB
Armoracia rusticana	FooDB	FooDB
Artemisia dracunculus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Artemisia schmidtiana	LOTUS Database	35616633
Artemisia vulgaris	KNApSAcK Database	22123792
Artocarpus altilis	FooDB	FooDB
Artocarpus heterophyllus	FooDB	FooDB
Asclepias syriaca	LOTUS Database	35616633
Asparagus officinalis	FooDB	FooDB
Aspergillus giganteus	LOTUS Database	35616633
Aster koraiensis	LOTUS Database	35616633
Aster scaber	LOTUS Database	35616633
Athrixia elata	LOTUS Database	35616633
Attalea speciosa	FooDB	FooDB
Auricularia auricula-judae	FooDB	FooDB
Auricularia polytricha	FooDB	FooDB
Avena sativa	LOTUS Database	35616633
Avena sativa L.	FooDB	FooDB
Averrhoa carambola	FooDB	FooDB
Azolla nilotica	LOTUS Database	35616633
Baccharis spp.	KNApSAcK Database	22123792
Barringtonia asiatica	LOTUS Database	35616633
Basella alba	FooDB	FooDB
Bauhinia purpurea	LOTUS Database	35616633
Beilschmiedia tsangii	LOTUS Database	35616633
Benincasa hispida	FooDB	FooDB
Bertholletia excelsa	FooDB	FooDB
Beta vulgaris	FooDB	FooDB
Beta vulgaris ssp. cicla	FooDB	FooDB
Bidens pilosa	LOTUS Database	35616633
Bidens rubifolia	LOTUS Database	35616633
Bison bison	FooDB	FooDB
Blepharispermum zanguebaricum	LOTUS Database	35616633
Boerhavia repens	LOTUS Database	35616633
Borago officinalis	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Brassica alboglabra	FooDB	FooDB
Brassica juncea	FooDB	FooDB
Brassica napus	FooDB	FooDB
Brassica napus var. napus	FooDB	FooDB
Brassica oleracea	FooDB	FooDB
Brassica oleracea var. botrytis	FooDB	FooDB
Brassica oleracea var. capitata	FooDB	FooDB
Brassica oleracea var. gemmifera	FooDB	FooDB
Brassica oleracea var. gongylodes	FooDB	FooDB
Brassica oleracea var. italica	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Brassica oleracea var. sabauda	FooDB	FooDB
Brassica oleracea var. viridis	FooDB	FooDB
Brassica rapa	FooDB	FooDB
Brassica rapa ssp. chinensis	FooDB	FooDB
Brassica rapa var. pekinensis	FooDB	FooDB
Brassica rapa var. rapa	FooDB	FooDB
Brassica ruvo	FooDB	FooDB
Brosimum alicastrum	FooDB	FooDB
Broussonetia papyrifera	LOTUS Database	35616633
Bubalus bubalis	FooDB	FooDB
Bupleurum acutifolium	LOTUS Database	35616633
Byrsonima crassifolia	FooDB	FooDB
Caesalpinia decapetala	KNApSAcK Database	22123792
Caiman crocodilus	LOTUS Database	35616633
Cajanus cajan	FooDB	FooDB
Callicarpa pilosissima	KNApSAcK Database	22123792
Calophyllum gracilipes	LOTUS Database	35616633
Canarium ovatum	FooDB	FooDB
Cannabis inflorescences	KNApSAcK Database	22123792
Cannabis sativa	CannabisDB	Not Available
Cantharellus cibarius	FooDB	FooDB
Capparis spinosa	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Capsicum annuum	FooDB	FooDB
Capsicum annuum L.	FooDB	FooDB
Capsicum annuum var. annuum	FooDB	FooDB
Capsicum chinense	FooDB	FooDB
Capsicum pubescens	FooDB	FooDB
Carica papaya L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Carissa macrocarpa	FooDB	FooDB
Carthamus tinctorius	FooDB	FooDB
Carum carvi	FooDB	FooDB
Carya	FooDB	FooDB
Carya illinoinensis	FooDB	FooDB
Casearia membranacea	KNApSAcK Database	22123792
Cassinia subtropica	LOTUS Database	35616633
Castanea	FooDB	FooDB
Castanea crenata	FooDB	FooDB
Castanea mollissima	FooDB	FooDB
Castanea sativa	FooDB	FooDB
Centaurea calcitrapa	LOTUS Database	35616633
Ceratonia siliqua	FooDB	FooDB
Ceriops tagal	LOTUS Database	35616633
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Chamaecyparis pisifera	LOTUS Database	35616633
Chamaemelum nobile	FooDB	FooDB
Chamerion angustifolium	FooDB	FooDB
Cheiropleuria bicuspis	LOTUS Database	35616633
Chenopodium album	FooDB	FooDB
Chenopodium quinoa	FooDB	FooDB
Chromolaena laevigata	LOTUS Database	35616633
Chrysanthemum coronarium	FooDB	FooDB
Cicer arietinum	FooDB	FooDB
Cichorium endivia	FooDB	FooDB
Cichorium intybus	FooDB	FooDB
Cineraria parvifolia	LOTUS Database	35616633
Cinnamomum	FooDB	FooDB
Cinnamomum aromaticum	FooDB	FooDB
Cinnamomum kotoense	LOTUS Database	35616633
Cinnamomum philippinense	LOTUS Database	35616633
Cinnamomum subavenium	Plant	KNApSAcK
Cinnamomum subavenium MIQ.	KNApSAcK Database	22123792
Cinnamomum verum	FooDB	FooDB
Cirsium	FooDB	FooDB
Citrullus lanatus	FooDB	FooDB
Citrus ×limon (L.) Burm. f. (pro sp.)	FooDB	FooDB
Citrus aurantiifolia	FooDB	FooDB
Citrus latifolia	FooDB	FooDB
Citrus limon	FooDB	FooDB
Citrus maxima	FooDB	FooDB
Citrus paradisi	FooDB	FooDB
Citrus reticulata	FooDB	FooDB
Citrus X sinensis (L.) Osbeck (pro. sp.)	FooDB	FooDB
Coccinella septempunctata	LOTUS Database	35616633
Cocos nucifera	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Coffea arabica L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Coffea canephora	FooDB	FooDB
Colocasia esculenta	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Conyza aegyptiaca	LOTUS Database	35616633
Corchorus olitorius	FooDB	FooDB
Coriandrum sativum L.	FooDB	FooDB
Cornus officinalis	KNApSAcK Database	22123792
Corylus	FooDB	FooDB
Corylus avellana	FooDB	FooDB
Corymbia citriodora	LOTUS Database	35616633
Crateva religiosa	FooDB	FooDB
Crocus sativus	FooDB	FooDB
Croton cortesianus	LOTUS Database	35616633
Cryptocarya chinensis	LOTUS Database	35616633
Cucumis melo	FooDB	FooDB
Cucumis metuliferus	FooDB	FooDB
Cucumis sativus L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Cucurbita	FooDB	FooDB
Cucurbita maxima	FooDB	FooDB
Cucurbita moschata	FooDB	FooDB
Cuminum cyminum	FooDB	FooDB
Curcuma longa	FooDB	FooDB
Cyathea podophylla	KNApSAcK Database	22123792
Cydonia oblonga	FooDB	FooDB
Cymbopogon citratus	FooDB	FooDB
Cynara cardunculus	FooDB	FooDB
Cynara scolymus	FooDB	FooDB
Dactylanthus taylorii	LOTUS Database	35616633
Dalatias licha	LOTUS Database	35616633
Daphne odora	LOTUS Database	35616633
Daucus carota	FooDB	FooDB
Daucus carota ssp. sativus	FooDB	FooDB
Dictyota dichotoma	LOTUS Database	35616633
Dimocarpus longan	FooDB	FooDB
Dioscorea	FooDB	FooDB
Dioscorea pentaphylla	FooDB	FooDB
Diospyros	FooDB	FooDB
Diospyros blancoi	LOTUS Database	35616633
Diospyros kaki	FooDB	FooDB
Diospyros maritima	LOTUS Database	35616633
Diospyros virginiana	FooDB	FooDB
Diplotaxis harra	LOTUS Database	35616633
Disynaphia multicrenulata	LOTUS Database	35616633
Doellingeria scaber	KNApSAcK Database	22123792
Dromaius novaehollandiae	FooDB	FooDB
Dryopteris carthusiana	LOTUS Database	35616633
Drypetes indica	LOTUS Database	35616633
Duhaldea cappa	LOTUS Database	35616633
Durio zibethinus	FooDB	FooDB
Dysphania ambrosioides	FooDB	FooDB
Ekebergia capensis	LOTUS Database	35616633
Elaeis	FooDB	FooDB
Eleocharis dulcis	FooDB	FooDB
Elettaria cardamomum	FooDB	FooDB
Empetrum nigrum	FooDB	FooDB
Equus caballus	FooDB	FooDB
Eragrostis tef	FooDB	FooDB
Erigeron philadelphicus	LOTUS Database	35616633
Eriobotrya japonica	FooDB	FooDB
Eriocephalus scariosus	KNApSAcK Database	22123792
Eruca vesicaria subsp. Sativa	FooDB	FooDB
Erythrophleum fordii	LOTUS Database	35616633
Eugenia javanica	FooDB	FooDB
Eugenia uniflora	FooDB	FooDB
Euodia fargesii	LOTUS Database	35616633
Eupatorium quadrangulare	LOTUS Database	35616633
Euphorbia tirucalli	LOTUS Database	35616633
Eutrema japonicum	FooDB	FooDB
Fagopyrum esculentum	FooDB	FooDB
Fagopyrum tataricum	FooDB	FooDB
Fagus	FooDB	FooDB
Feijoa sellowiana	FooDB	FooDB
Ficus carica	FooDB	FooDB
Ficus septica	KNApSAcK Database	22123792
Flammulina velutipes	FooDB	FooDB
Foeniculum vulgare	FooDB	FooDB
Fragaria x ananassa	FooDB	FooDB
Galeopsis bifida	LOTUS Database	35616633
Gallus gallus	FooDB	FooDB
Garcinia mangostana	FooDB	FooDB
Garcinia multiflora	KNApSAcK Database	22123792
Gaylussacia baccata	FooDB	FooDB
Geigeria burkei	LOTUS Database	35616633
Geigeria ornativa	LOTUS Database	35616633
Gentiana lutea	Plant	KNApSAcK
Gentiana lutea L.	KNApSAcK Database	22123792
Gentiana straminea	KNApSAcK Database	22123792
Gerbera ambigua	LOTUS Database	35616633
Ginkgo biloba	FooDB	FooDB
Glycine max	KNApSAcK Database	22123792
Gossypium	FooDB	FooDB
Goupia glabra	LOTUS Database	35616633
Greenmaniella resinosa	LOTUS Database	35616633
Grifola frondosa	FooDB	FooDB
Gustavia longifolia	LOTUS Database	35616633
Gymnanthemum corymbosum	LOTUS Database	35616633
Gymnaster koraiensis	-	KNApSAcK
Hamamelis virginiana	LOTUS Database	35616633
Hedysarum alpinum	FooDB	FooDB
Helianthus annuus L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Helianthus tuberosus	FooDB	FooDB
Helichrysum cymosum	LOTUS Database	35616633
Helichrysum nudifolium	LOTUS Database	35616633
Helichrysum reflexum	LOTUS Database	35616633
Heliopsis longipes	LOTUS Database	35616633
Hibiscus sabbariffa	FooDB	FooDB
Hippophae rhamnoides	FooDB	FooDB
Homo sapiens	LOTUS Database	35616633
Hordeum vulgare	FooDB	FooDB
Hoya naumannii	LOTUS Database	35616633
Hydrangea chinensis	KNApSAcK Database	22123792
Hyptis capitata	LOTUS Database	35616633
Hyssopus officinalis L.	FooDB	FooDB
Ilex asprella	KNApSAcK Database	22123792
Illicium verum	FooDB	FooDB
Inula salsoloides	LOTUS Database	35616633
Ipomoea aquatica	FooDB	FooDB
Ipomoea batatas	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Juglans	FooDB	FooDB
Juglans ailanthifolia	FooDB	FooDB
Juglans cinerea	FooDB	FooDB
Juglans nigra L.	FooDB	FooDB
Juglans regia	FooDB	FooDB
Kleinia galpinii	LOTUS Database	35616633
Lablab purpureus	FooDB	FooDB
Lactuca sativa	FooDB	15986496
Lagenaria siceraria	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Larix gmelini	LOTUS Database	35616633
Lasiolaena morii	LOTUS Database	35616633
Lathyrus sativus	FooDB	FooDB
Laurencia dendroidea	-	KNApSAcK
Laurus nobilis L.	FooDB	FooDB
Lens culinaris	FooDB	FooDB
Lentinus edodes	FooDB	FooDB
Lepidium sativum	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Leucoblepharis subsessilis	LOTUS Database	35616633
Levisticum officinale	FooDB	FooDB
Liabum floribundum	LOTUS Database	35616633
Liabum solidagineum	LOTUS Database	35616633
Ligularia fischeri	LOTUS Database	35616633
Lindera glauca	LOTUS Database	35616633
Linum usitatissimum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Litchi chinensis	FooDB	FooDB
Litsea acutivena	LOTUS Database	35616633
Luffa aegyptiaca	Plant	KNApSAcK
Luffa cylindrica	KNApSAcK Database	22123792
Lupinus	FooDB	FooDB
Lupinus albus	FooDB	FooDB
Maackia amurensis	LOTUS Database	35616633
Macadamia	FooDB	FooDB
Macadamia tetraphylla	FooDB	FooDB
Malpighia emarginata	FooDB	FooDB
Malus	FooDB	FooDB
Malus pumila	FooDB	FooDB
Mammea americana	FooDB	FooDB
Mandragora autumnalis	KNApSAcK Database	22123792
Mandragora officinarum	LOTUS Database	35616633
Mangifera indica	FooDB	FooDB
Manihot esculenta	FooDB	FooDB
Manilkara zapota	FooDB	FooDB
Maranta arundinacea	FooDB	FooDB
Matricaria recutita	FooDB	FooDB
Matteuccia struthiopteris	FooDB	FooDB
Medicago sativa	FooDB	FooDB
Melaleuca leucadendra	LOTUS Database	35616633
Melaleuca leucadendron	KNApSAcK Database	22123792
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Melicope lunu-ankenda	LOTUS Database	35616633
Melissa officinalis L.	FooDB	FooDB
Mentha	FooDB	FooDB
Mentha aquatica	FooDB	FooDB
Mentha arvensis	FooDB	FooDB
Mentha spicata	FooDB	FooDB
Mentha x piperita	FooDB	FooDB
Mespilus germanica	FooDB	FooDB
Methylomonas methanolica	LOTUS Database	35616633
Metroxylon sagu	FooDB	FooDB
Microglossa zeylandica	KNApSAcK Database	22123792
Milleria quinqueflora	LOTUS Database	35616633
Minquartia guianensis	LOTUS Database	35616633
Momordica charantia	KNApSAcK Database	22123792
Mondia whitei	LOTUS Database	35616633
Monteverdia ilicifolia	LOTUS Database	35616633
Morchellaceae	FooDB	FooDB
Morella rubra	FooDB	FooDB
Moringa oleifera	FooDB	FooDB
Morus	FooDB	FooDB
Morus nigra	FooDB	FooDB
Moscharia pinnatifida	LOTUS Database	35616633
Mucuna puriens	Plant	KNApSAcK
Murraya paniculata	KNApSAcK Database	22123792
Mus musculus	LOTUS Database	35616633
Musa acuminata	FooDB	FooDB
Musa x paradisiaca	FooDB	FooDB
Myrica	FooDB	FooDB
Myristica fragrans	FooDB	FooDB
Nelumbo	FooDB	FooDB
Nelumbo nucifera	FooDB	FooDB
Neoboutonia glabrescens Prain	KNApSAcK Database	22123792
Neoboutonia mannii	LOTUS Database	35616633
Neomirandea angularis	LOTUS Database	35616633
Nephelium lappaceum	FooDB	FooDB
Nicotiana tabacum	KNApSAcK Database	22123792
Nidorella auriculata	KNApSAcK Database	22123792
Numida meleagris	FooDB	FooDB
Nuphar lutea	FooDB	FooDB
Ocimum basilicum	KNApSAcK Database	22123792
Odocoileus	FooDB	FooDB
Oenothera biennis	FooDB	FooDB
Olea europaea	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Olearia pimeleoides	LOTUS Database	35616633
Opuntia	FooDB	FooDB
Opuntia cochenillifera	FooDB	FooDB
Opuntia macrorhiza	FooDB	FooDB
Origanum majorana	FooDB	FooDB
Origanum onites	FooDB	FooDB
Origanum vulgare	FooDB	FooDB
Origanum X majoricum	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Oryza rufipogon	FooDB	FooDB
Oryza sativa	KNApSAcK Database	22123792
Osteospermum muricatum	LOTUS Database	35616633
Ovis aries	FooDB	FooDB
Pachyrhizus erosus	FooDB	FooDB
Paleosuchus trigonatus	LOTUS Database	35616633
Panax ginseng	KNApSAcK Database	22123792
Pandanus tectorius	LOTUS Database	35616633
Pangium edule	FooDB	FooDB
Panicum miliaceum	FooDB	FooDB
Passiflora edulis	FooDB	FooDB
Pastinaca sativa	FooDB	FooDB
Pediomelum esculentum	FooDB	FooDB
Pentatropis spiralis	LOTUS Database	35616633
Perideridia oregana	FooDB	FooDB
Persea americana	FooDB	FooDB
Petasites japonicus	FooDB	FooDB
Petroselinum crispum	FooDB	FooDB
Phaseolus coccineus	FooDB	FooDB
Phaseolus lunatus	FooDB	FooDB
Phaseolus vulgaris	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Phoenix dactylifera	FooDB	FooDB
Phoradendron reichenbachianum	LOTUS Database	35616633
Photinia melanocarpa	FooDB	FooDB
Phyllostachys edulis	FooDB	FooDB
Physalis	FooDB	FooDB
Physalis philadelphica var. immaculata	FooDB	FooDB
Phytolacca americana	FooDB	FooDB
Pimenta dioica	FooDB	FooDB
Pimpinella anisum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Pinus	FooDB	FooDB
Pinus edulis	FooDB	FooDB
Piper nigrum L.	FooDB	FooDB
Pistacia vera	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Pisum sativum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Plagiochila trabeculata	LOTUS Database	35616633
Pleopeltis polypodioides	LOTUS Database	35616633
Pleurosigma strigosum	LOTUS Database	35616633
Pleurotus ostreatus	FooDB	FooDB
Podolepis hieracioides	LOTUS Database	35616633
Polemannia montana	LOTUS Database	35616633
Polygonum alpinum	FooDB	FooDB
Populus tremula	LOTUS Database	35616633
Porella cordaeana	LOTUS Database	35616633
Porophyllum angustissimum	LOTUS Database	35616633
Portulaca oleracea	FooDB	FooDB
Pouteria sapota	FooDB	FooDB
Primula ovalifolia	Plant	KNApSAcK
Prunus armeniaca	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Prunus avium	FooDB	FooDB
Prunus avium L.	FooDB	FooDB
Prunus cerasus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Prunus domestica	FooDB	FooDB
Prunus dulcis	FooDB	FooDB
Prunus persica	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Prunus persica var. nucipersica	FooDB	FooDB
Prunus persica var. persica	FooDB	FooDB
Prunus tomentosa	FooDB	FooDB
Prunus virginiana	FooDB	FooDB
Pseudognaphalium gaudichaudianum	LOTUS Database	35616633
Psidium cattleianum	FooDB	FooDB
Psidium guajava	FooDB	FooDB
Psophocarpus tetragonolobus	FooDB	FooDB
Pteronia camphorata	LOTUS Database	35616633
Punica granatum	FooDB	FooDB
Pyrus communis	FooDB	FooDB
Pyrus pyrifolia	FooDB	FooDB
Qualea grandiflora	LOTUS Database	35616633
Quercus	FooDB	FooDB
Radula perrottetii	LOTUS Database	35616633
Raphanus sativus	FooDB	FooDB
Raphanus sativus var. longipinnatus	FooDB	FooDB
Raphanus sativus var. sativus	FooDB	FooDB
Rheum rhabarbarum	FooDB	FooDB
Rhododendron formosanum	LOTUS Database	35616633
Ribes aureum	FooDB	FooDB
Ribes glandulosum	FooDB	FooDB
Ribes nigrum	FooDB	FooDB
Ribes rubrum	FooDB	FooDB
Ribes uva-crispa	FooDB	FooDB
Rosa	FooDB	FooDB
Rosa transmorrisonensis	LOTUS Database	35616633
Rosmarinus officinalis	KNApSAcK Database	22123792
Rubia yunnanensis	LOTUS Database	35616633
Rubus arcticus	FooDB	FooDB
Rubus chamaemorus	FooDB	FooDB
Rubus idaeus	FooDB	FooDB
Rubus occidentalis	FooDB	FooDB
Rubus spectabilis	FooDB	FooDB
Rudbeckia mollis	LOTUS Database	35616633
Rumex	FooDB	FooDB
Rumex acetosa	FooDB	FooDB
Rumex articus	FooDB	FooDB
Sabal blackburniana	KNApSAcK Database	22123792
Sabal palmetto	LOTUS Database	35616633
Sagittaria latifolia	FooDB	FooDB
Salacia chinensis	LOTUS Database	35616633
Salix pulchra	FooDB	FooDB
Salmea scandens	LOTUS Database	35616633
Salvia canariensis L.	KNApSAcK Database	22123792
Salvia elegans	FooDB	FooDB
Salvia fruticosa	LOTUS Database	35616633
Salvia hispanica	FooDB	FooDB
Salvia miltiorrhiza	KNApSAcK Database	22123792
Salvia officinalis	FooDB	FooDB
Salvia rosmarinus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Salvia splendens	KNApSAcK Database	22123792
Sambucus nigra	FooDB	FooDB
Sambucus nigra L.	FooDB	FooDB
Santalum album	KNApSAcK Database	22123792
Santolina chamaecyparissus	LOTUS Database	35616633
Sarcocephalus latifolius	LOTUS Database	35616633
Satureja hortensis L.	FooDB	FooDB
Satureja montana	FooDB	FooDB
Scaevola spinescens	LOTUS Database	35616633
Schistostephium crataegifolium	LOTUS Database	35616633
Scorzonera hispanica	FooDB	FooDB
Scutellaria discolor	LOTUS Database	35616633
Secale cereale	FooDB	FooDB
Sechium edule	FooDB	FooDB
Sesamum indicum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Sesbania bispinosa	FooDB	FooDB
Sideritis canariensis	LOTUS Database	35616633
Sideritis candicans	LOTUS Database	35616633
Sideritis candicans var.eriocephala	KNApSAcK Database	22123792
Sideritis dendro-chahorra	LOTUS Database	35616633
Sideritis discolor	KNApSAcK Database	22123792
Sideritis lotsyi var. mascaensis	KNApSAcK Database	22123792
Sideritis soluta	KNApSAcK Database	22123792
Sideritis taurica	LOTUS Database	35616633
Sinapis alba	FooDB	FooDB
Sisymbrium	FooDB	FooDB
Smallanthus uvedalia	LOTUS Database	35616633
Solanum aviculare	LOTUS Database	35616633
Solanum lycopersicum	FooDB	FooDB
Solanum lycopersicum var. cerasiforme	FooDB	FooDB
Solanum lycopersicum var. lycopersicum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Solanum melongena	FooDB	FooDB
Solanum quitoense	FooDB	FooDB
Solanum tuberosum	FooDB	FooDB
Solidago nemoralis	LOTUS Database	35616633
Sorbus aucuparia	FooDB	FooDB
Sorghum bicolor	FooDB	FooDB
Sphaeranthus bullatus	LOTUS Database	35616633
Spinacia oleracea	FooDB	FooDB
Stilpnopappus glomeratus	LOTUS Database	35616633
Streptomyces sundarbansensis	LOTUS Database	35616633
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB
Syzygium aromaticum	FooDB	FooDB
Syzygium cumini	FooDB	FooDB
Syzygium jambos	FooDB	FooDB
Tamarindus indica	FooDB	FooDB
Taraxacum officinale	FooDB	FooDB
Tectona grandis	KNApSAcK Database	22123792
Terminalia brasiliensis	Plant	KNApSAcK
Terminalia catappa	LOTUS Database	35616633
Terminalia chebula	LOTUS Database	35616633
Terminalia glabrescens	LOTUS Database	35616633
Tessaria integrifolia	LOTUS Database	35616633
Tetragonia tetragonioides	FooDB	FooDB
Teucrium heterophyllum	LOTUS Database	35616633
Thelesperma	FooDB	FooDB
Thymus pulegioides	FooDB	FooDB
Thymus vulgaris	FooDB	FooDB
Tilia cordata	FooDB	FooDB
Tilia L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Tilia vulgaris	KNApSAcK Database	22123792
Trachyrhamphus serratus	LOTUS Database	35616633
Tragopogon porrifolius	FooDB	FooDB
Trichilia claussenii	LOTUS Database	35616633
Trigonella foenum-graecum	FooDB	FooDB
Tripterygium wilfordii	LOTUS Database	35616633
Triticum	FooDB	PHYTOHUB
Triticum aestivum	FooDB	FooDB
Triticum durum	FooDB	FooDB
Triticum spelta	FooDB	FooDB
Triticum turanicum	FooDB	FooDB
Turnera diffusa	LOTUS Database	35616633
Typha angustifolia	FooDB	FooDB
Vaccinium	FooDB	FooDB
Vaccinium angustifolium	FooDB	FooDB
Vaccinium angustifolium X Vaccinium corymbosum	FooDB	FooDB
Vaccinium arboreum	FooDB	FooDB
Vaccinium corymbosum	FooDB	FooDB
Vaccinium deliciosum	FooDB	FooDB
Vaccinium elliottii	FooDB	FooDB
Vaccinium macrocarpon	FooDB	FooDB
Vaccinium myrtilloides	FooDB	FooDB
Vaccinium myrtillus	FooDB	FooDB
Vaccinium ovalifolium	FooDB	FooDB
Vaccinium ovatum	FooDB	FooDB
Vaccinium oxycoccos	FooDB	FooDB
Vaccinium parvifolium	FooDB	FooDB
Vaccinium reticulatum	FooDB	FooDB
Vaccinium stamineum	FooDB	FooDB
Vaccinium uliginosum	FooDB	FooDB
Vaccinium vitis-idaea	FooDB	FooDB
Valerianella locusta	FooDB	FooDB
Vanda falcata	LOTUS Database	35616633
Vanilla	FooDB	FooDB
Verbena officinalis	FooDB	FooDB
Viburnum edule	FooDB	FooDB
Vicia faba	FooDB	FooDB
Vigna aconitifolia	FooDB	FooDB
Vigna angularis	FooDB	FooDB
Vigna mungo	FooDB	FooDB
Vigna radiata	FooDB	FooDB
Vigna umbellata	FooDB	FooDB
Vigna unguiculata	FooDB	FooDB
Vigna unguiculata ssp. cylindrica	FooDB	FooDB
Vigna unguiculata ssp. unguiculata	FooDB	FooDB
Vigna unguiculata var. sesquipedalis	FooDB	FooDB
Vitis	FooDB	FooDB
Vitis aestivalis	FooDB	FooDB
Vitis labrusca	FooDB	FooDB
Vitis rotundifolia	FooDB	FooDB
Vitis vinifera L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Xanthium spinosum	LOTUS Database	35616633
Xanthosoma sagittifolium	FooDB	FooDB
Zanthoxylum ailanthoides	LOTUS Database	35616633
Zanthoxylum zanthoxyloides	LOTUS Database	35616633
Zea mays L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Zingiber officinale	FooDB	FooDB
Zingiber zerumbet	KNApSAcK Database	22123792
Zizania	FooDB	FooDB
Zizania aquatica	FooDB	FooDB
Ziziphus zizyphus	FooDB	FooDB

Species Where Detected

Species Name	Source	Reference
Fomes officinalis	KNApSAcK Database	22123792

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

Substituents

Triterpenoid
Branched unsaturated hydrocarbon
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Acyclic olefin
Hydrocarbon
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

triterpene (CHEBI:15440 )
Acyclic triterpenoids (C00751 )
Liner triterpenes (C00751 )
Acyclic triterpenoids (LMPR0106010002 )

Physical Properties

State

Liquid

Experimental Properties

Property	Value	Reference
Melting Point	-75 °C	Not Available
Boiling Point	429.00 to 430.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	6.6e-10 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	12.188 (est)	The Good Scents Company Information System

Predicted Properties

Property	Value	Source
Water Solubility	0.0005 g/L	ALOGPS
logP	8.64	ALOGPS
logP	10.42	ChemAxon
logS	-5.9	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	144.62 m³·mol⁻¹	ChemAxon
Polarizability	56.17 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

External Links

HMDB ID

HMDB0000256

DrugBank ID

DB11460

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Squalene

METLIN ID

Not Available

PubChem Compound

638072

PDB ID

Not Available

ChEBI ID

15440

Good Scents ID

rw1284311

References

General References

Strauss JS, Stranieri AM, Farrell LN, Downing DT: The effect of marked inhibition of sebum production with 13cis-retinoic acid on skin surface lipid composition. J Invest Dermatol. 1980 Feb;74(2):66-7. [PubMed:6444323 ]
Grimes DS, Hindle E, Dyer T: Sunlight, cholesterol and coronary heart disease. QJM. 1996 Aug;89(8):579-89. [PubMed:8935479 ]
Relas H, Gylling H, Miettinen TA: Dietary squalene increases cholesterol synthesis measured with serum non-cholesterol sterols after a single oral dose in humans. Atherosclerosis. 2000 Oct;152(2):377-83. [PubMed:10998465 ]
Nikkila K, Hockerstedt K, Miettinen TA: Serum and hepatic cholestanol, squalene and noncholesterol sterols in man: a study on liver transplantation. Hepatology. 1992 May;15(5):863-70. [PubMed:1568728 ]
Gylling H, Relas H, Miettinen HE, Radhakrishnan R, Miettinen TA: Delayed postprandial retinyl palmitate and squalene removal in a patient heterozygous for apolipoprotein A-IFIN mutation (Leu 159-->Arg) and low HDL cholesterol level without coronary artery disease. Atherosclerosis. 1996 Dec 20;127(2):239-43. [PubMed:9125314 ]
Rajaratnam RA, Gylling H, Miettinen TA: Independent association of serum squalene and noncholesterol sterols with coronary artery disease in postmenopausal women. J Am Coll Cardiol. 2000 Apr;35(5):1185-91. [PubMed:10758959 ]
Rajaratnam RA, Gylling H, Miettinen TA: Serum squalene in postmenopausal women without and with coronary artery disease. Atherosclerosis. 1999 Sep;146(1):61-4. [PubMed:10487487 ]
Thiele JJ, Weber SU, Packer L: Sebaceous gland secretion is a major physiologic route of vitamin E delivery to skin. J Invest Dermatol. 1999 Dec;113(6):1006-10. [PubMed:10594744 ]
Relas H, Gylling H, Miettinen TA: Effect of stanol ester on postabsorptive squalene and retinyl palmitate. Metabolism. 2000 Apr;49(4):473-8. [PubMed:10778871 ]
Gylling H, Vuoristo M, Farkkila M, Miettinen TA: The metabolism of cholestanol in primary biliary cirrhosis. J Hepatol. 1996 Apr;24(4):444-51. [PubMed:8738731 ]
Chiba K, Yoshizawa K, Makino I, Kawakami K, Onoue M: Changes in the levels of glutathione after cellular and cutaneous damage induced by squalene monohydroperoxide. J Biochem Mol Toxicol. 2001;15(3):150-8. [PubMed:11424225 ]
Nosaka Y, Yamanishi Y, Hirayama C: Biliary squalene levels in hepatobiliary disease. Gastroenterol Jpn. 1985 Aug;20(4):338-43. [PubMed:4054510 ]
Kohno Y, Egawa Y, Itoh S, Nagaoka S, Takahashi M, Mukai K: Kinetic study of quenching reaction of singlet oxygen and scavenging reaction of free radical by squalene in n-butanol. Biochim Biophys Acta. 1995 Apr 28;1256(1):52-6. [PubMed:7742356 ]

Showing NP-Card for Squalene (NP0001042)

MOL for NP0001042 (Squalene)

3D MOL for NP0001042 (Squalene)

3D SDF for NP0001042 (Squalene)

3D-SDF for NP0001042 (Squalene)

PDB for NP0001042 (Squalene)

3D PDB for NP0001042 (Squalene)

SMILES for NP0001042 (Squalene)

INCHI for NP0001042 (Squalene)

Structure for NP0001042 (Squalene)

3D Structure for NP0001042 (Squalene)