Structure Database (LMSD)

Common Name
all-trans-phytofluene
Systematic Name
7,8,11,12,7',8'-hexahydro-psi,psi-carotene
Synonyms
  • (12E,16E,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene
  • 7,7',8,8',11,12-hexahydro-psi,psi-carotene
  • Phytofluene
LM ID
LMPR01070299
Formula
C40H62
Exact Mass
Calculate m/z
542.48515
Status
Active
Show lipids differing only in stereochemistry/bond geometry
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Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C40 isoprenoids (tetraterpenes) [PR0107]

String Representations

InChiKey (Click to copy)
OVSVTCFNLSGAMM-OUOOUFEBSA-N
InChi (Click to copy)
InChI=1S/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3/b12-11+,25-15+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+
SMILES (Click to copy)
C(/C)(=C/C=C/C(/C)=C/C=C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/C)\CC/C=C(\C)/CC/C=C(\C)/C

Other Databases

KEGG ID
C05414
HMDB ID
HMDB0002272
CHEBI ID
28129
PubChem CID
6436722
Carotenoid ID
CA00058

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 0
Aromatic Rings 0
Rotatable Bonds 19
Van der Waals Molecular Volume 674.16
Topological Polar Surface Area 0.00
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 0
logP 13.61
Molar Refractivity 185.85

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Created at
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Updated at
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