ISDA: 8Z82

Structural Complex

Chemical ID: LJQ

IUPAC Name: [(2~{S})-1-dodecanoyloxy-3-oxidanyl-propan-2-yl] pentadecanoate

Formal Charge: 0

Type: NON-POLYMER

Physiochemical Descriptor:

Formula: C30 H58 O5

Molecular weight: 498.779

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 30

Heavy Atoms: 35

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	[(2~{S})-1-dodecanoyloxy-3-oxidanyl-propan-2-yl] pentadecanoate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C30H58O5/c1-3-5-7-9-11-13-14-15-17-19-21-23-25-30(33)35-28(26-31)27-34-29(32)24-22-20-18-16-12-10-8-6-4-2/h28,31H,3-27H2,1-2H3/t28-/m0/s1
InChIKey	InChI	1.03	IWQJHHBIHRVMSK-NDEPHWFRSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC
SMILES	CACTVS	3.385	CCCCCCCCCCCCCCC(=O)O[CH](CO)COC(=O)CCCCCCCCCCC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC
SMILES	OpenEye OEToolkits	2.0.7	CCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCC

Chemical Database Mapping

Database	Reference ID
PubChem	131802151
HMDB	HMDB0093055