In-Silico Structure database (LMISSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMGP05019A39
Common Name	PGP(17:2(9Z,12Z)/10:0)
Systematic Name	1-(9Z,12Z-heptadecadienoyl)-2-decanoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'- phosphate)
Synonyms	PGP(27:2); PGP(10:0_17:2)
Exact Mass	728.3666 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C33H62O13P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	Diacylglycerophosphoglycerophosphates [GP0501]
PubChem Compound ID (CID)	-
InChIKey	WBFAJYHFZMJZJM-FHYNNLLLSA-N
InChI	InChI=1S/C33H62O13P2/c1-3-5-7-9-11-12-13-14-15-16-17-19-20-22-24-32(35)42-28-31( 46-33(36)25-23-21-18-10-8-6-4-2)29-45-48(40,41)44-27-30(34)26-43-47(37,38)39/h9, 11,13-14,30-31,34H,3-8,10,12,15-29H2,1-2H3,(H,40,41)(H2,37,38,39)/b11-9-,14-13-/ t30-,31+/m0/s1
SMILES	[H][C@](O)(COP(O)(O)=O)COP(OC[C@]([H])(OC(CCCCCCCCC)=O)COC(CCCCCCC/C=C\C/C=C\CCC C)=O)(=O)O
MS Spectra	-
Status	Active (generated by computational methods)