ISDA: 7PEM

Structural Complex

Chemical ID: Q3G

IUPAC Name: O-[(R)-[(2S)-2-(hexadecanoyloxy)-3-(octadecanoyloxy)propoxy](hydroxy)phosphoryl]-D-serine

Formal Charge: 0

Type: NON-POLYMER

Physiochemical Descriptor:

Formula: C40 H78 N O10 P

Molecular weight: 764.022

Hydrogen Bond Acceptor: 11

Hydrogen Bond Donor: 3

Rotatable Bonds: 44

Heavy Atoms: 52

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	O-[(R)-[(2S)-2-(hexadecanoyloxy)-3-(octadecanoyloxy)propoxy](hydroxy)phosphoryl]-D-serine
OpenEye OEToolkits	2.0.7	(2~{R})-2-azanyl-3-[[(2~{S})-2-hexadecanoyloxy-3-octadecanoyloxy-propoxy]-oxidanyl-phosphoryl]oxy-propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(CCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(O)=O)N)OC(=O)CCCCCCCCCCCCCCC
InChI	InChI	1.03	InChI=1S/C40H78NO10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h36-37H,3-35,41H2,1-2H3,(H,44,45)(H,46,47)/t36-,37+/m0/s1
InChIKey	InChI	1.03	WZFUPCSEUKNOBF-PQQNNWGCSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P](O)(=O)OC[C@@H](N)C(O)=O)OC(=O)CCCCCCCCCCCCCCC
SMILES	CACTVS	3.385	CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](N)C(O)=O)OC(=O)CCCCCCCCCCCCCCC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC[C@H](C(=O)O)N)OC(=O)CCCCCCCCCCCCCCC
SMILES	OpenEye OEToolkits	2.0.7	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCCCCCC

Chemical Database Mapping

Database	Reference ID
PubChem	145946117