Depositor: LipidMAPS
External ID: LMFA03010037

Molecular Weight	374.505007 [g/mol]
Molecular Formula	C20H34O6
XLogP3-AA	1.4
H-Bond Donor	4
H-Bond Acceptor	6
Rotatable Bond Count	13
Tautomer Count	3
Exact Mass	374.260646
MonoIsotopic Mass	374.260646
Topological Polar Surface Area	115
Heavy Atom Count	26
Formal Charge	0
Complexity	461
Isotope Atom Count	4
Defined Atom StereoCenter Count	5
Undefined Atom StereoCenter Count	0
Defined Bond StereoCenter Count	1
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

IUPAC Name: 3,3,4,4-tetradeuterio-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,
3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoic acid
Canonical SMILES: CCCCCC(C=CC1C(CC(C1CC(=O)CCCCC(=O)O)O)O)O
Isomeric SMILES: [2H]C([2H])(CC(=O)C[C@H]1[C@H](C[C@H]([C@@H]1/C=C/[C@H](CCCCC)O)O)O)C(
[2H])([2H])CC(=O)O
InChI: InChI=1S/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15
(22)8-5-6-9-20(25)26/h10-11,14,16-19,21,23-24H,2-9,12-13H2,1H3,(H,25,
26)/b11-10+/t14-,16+,17+,18+,19-/m0/s1/i5D2,6D2
InChIKey: KFGOFTHODYBSGM-GKZGVFJGSA-N

SID 7850337   
CID 5283044   
Related Substances:

Similar Substances: 728 Links