Literature

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Depositor: KEGG
External ID: C05431

Molecular Weight	538.88852 [g/mol]
Molecular Formula	C40H58
XLogP3-AA	15.5
H-Bond Donor	0
H-Bond Acceptor	0
Rotatable Bond Count	17
Exact Mass	538.453852
MonoIsotopic Mass	538.453852
Topological Polar Surface Area	0
Heavy Atom Count	40
Formal Charge	0
Complexity	1100
Isotope Atom Count	0
Defined Atom StereoCenter Count	0
Undefined Atom StereoCenter Count	0
Defined Bond StereoCenter Count	10
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

IUPAC Name: (6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,
31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,26,30-dodecaene
Canonical SMILES: CC(=CCCC(=CCCC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C)C)C)C)C
Isomeric SMILES: CC(=CCC/C(=C/CC/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C
(C)C)/C)/C)/C)C
InChI: 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+
InChIKey: ATCICVFRSJQYDV-XILUKMICSA-N

SID 7795   
CID 5280789   
Related Substances:

Similar Substances: 500 Links

ChEBI: 16833
KNApSAcK: C00000912
3DMET: B00777
Is a reactant or product of enzyme EC 1.14.99.30