Structure Database (LMSD)

Common Name
beta-Isorenieratene
Systematic Name
Synonyms
LM ID
LMPR01070123
Formula
C40H52
Exact Mass
Calculate m/z
532.4069
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)
NMMZEYGYFYIADS-FOHJNKRASA-N
InChi (Click to copy)
InChI=1S/C40H52/c1-30(18-13-20-32(3)23-27-38-35(6)26-25-34(5)37(38)8)16-11-12-17-31(2)19-14-21-33(4)24-28-39-36(7)22-15-29-40(39,9)10/h11-14,16-21,23-28H,15,22,29H2,1-10H3/b12-11+,18-13+,19-14+,27-23+,28-24+,30-16+,31-17+,32-20+,33-21+
SMILES (Click to copy)
C1(C)C(=C(C=CC=1C)C)/C=C/C(=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C)/C

Other Databases

KEGG ID
C16340
CHEBI ID
80461
LIPIDBANK ID
VCA1041
PubChem CID
10098571
Carotenoid ID
CA00722

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 2
Aromatic Rings 1
Rotatable Bonds 10
Van der Waals Molecular Volume 630.62
Topological Polar Surface Area 0.00
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 0
logP 12.16
Molar Refractivity 181.61

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Updated at
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