ISDA: 6UZ8

Structural Complex

Chemical ID: SBM

IUPAC Name: 2-[[(2~{S})-2-decanoyloxy-3-dodecanoyloxy-propoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium

Formal Charge: 1

Type: non-polymer

Physiochemical Descriptor:

Formula: C30 H61 N O8 P

Molecular weight: 594.781

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 1

Rotatable Bonds: 34

Heavy Atoms: 40

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-[[(2~{S})-2-decanoyloxy-3-dodecanoyloxy-propoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C30H60NO8P/c1-6-8-10-12-14-15-17-18-20-22-29(32)36-26-28(27-38-40(34,35)37-25-24-31(3,4)5)39-30(33)23-21-19-16-13-11-9-7-2/h28H,6-27H2,1-5H3/p+1/t28-/m0/s1
InChIKey	InChI	1.03	YCHNJZJVKCSKTN-NDEPHWFRSA-O
SMILES_CANONICAL	CACTVS	3.385	CCCCCCCCCCCC(=O)OC[C@@H](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC
SMILES	CACTVS	3.385	CCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC
SMILES	OpenEye OEToolkits	2.0.7	CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC

Chemical Database Mapping

Database	Reference ID
PubChem	145997910