Structure Database (LMSD)

Common Name
Neurosporene
Systematic Name
Synonyms
LM ID
LMPR01070086
Formula
C40H58
Exact Mass
Calculate m/z
538.45385
Status
Active
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)
ATCICVFRSJQYDV-XILUKMICSA-N
InChi (Click to copy)
InChI=1S/C40H58/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/h11-12,15-17,19-22,25-31H,13-14,18,23-24,32H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,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=C/C(=C/C=C/C=C(\C)/C=C/C=C(/CC/C=C(/CC/C=C(\C)/C)\C)\C)/C)/C)/C

Other Databases

KEGG ID
C05431
HMDB ID
HMDB0003114
CHEBI ID
16833
LIPIDBANK ID
VCA1004
PubChem CID
5280789
Carotenoid ID
CA00047

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 0
Aromatic Rings 0
Rotatable Bonds 17
Van der Waals Molecular Volume 668.88
Topological Polar Surface Area 0.00
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 0
logP 13.16
Molar Refractivity 185.67

Admin

Created at
-
Updated at
-