Molecule ID: 10627002

IUPAC Name: (2S)-4-[(Z,13R,14R)-13,14-dihydroxydotriacont-17-enyl]-2-methyl-2H-furan-5-one

Description: The molecule is a member of the class of cohibins in which the long-chain dihydroxyalkyl group at position 3 is specified as 13,14-dihydroxydotriacont-17-en-1-yl. NB The absolute configuration of the stereocentre at position 5 on the furanone ring is known to be S, but only the relative configuration of the diol moiety has been assigned as threo. It has not yet been established whether it is the (R,R)-diol (as shown here) or the (S,S)-diol. It has a role as a mouse metabolite and a rat metabolite.

SMILES: CCCCCCCCCCCCCC/C=C\CC[C@@H](O)[C@H](O)CCCCCCCCCCCCC1=C[C@H](C)OC1=O

SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][\C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][=C][C@H1][Branch1][C][C][O][C][Ring1][=Branch1][=O]

InChI: InChI=1S/C37H68O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24-27-30-35(38)36(39)31-28-25-22-19-16-15-17-20-23-26-29-34-32-33(2)41-37(34)40/h21,24,32-33,35-36,38-39H,3-20,22-23,25-31H2,1-2H3/b24-21-/t33-,35+,36+/m0/s1

Molecular Properties:
- Polar Surface Area: 66.8 Ų
- LogP: 13.9