ISDA: 7WDB

Structural Complex

Chemical ID: A1L8M

IUPAC Name: [(2S)-1-oxidanyl-3-[(E)-tetradec-9-enoyl]oxy-propan-2-yl] (Z)-pentadec-9-enoate

Formal Charge: 0

Type: non-polymer

Physiochemical Descriptor:

Formula: C32 H58 O5

Molecular weight: 522.800

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 30

Heavy Atoms: 37

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	[(2~{S})-1-oxidanyl-3-[(~{E})-tetradec-9-enoyl]oxy-propan-2-yl] (~{Z})-pentadec-9-enoate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C32H58O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32(35)37-30(28-33)29-36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h10-13,30,33H,3-9,14-29H2,1-2H3/b12-10+,13-11-/t30-/m0/s1
InChIKey	InChI	1.06	BXDNXAULBWUASM-MBCKKLRHSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C/CCCC
SMILES	CACTVS	3.385	CCCCCC=CCCCCCCCC(=O)O[CH](CO)COC(=O)CCCCCCCC=CCCCC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C/CCCC
SMILES	OpenEye OEToolkits	2.0.7	CCCCCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCCCC

Chemical Database Mapping

Database	Reference ID
PubChem	163184907