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	LMSP02029AV1
Common Name	Cer(d22:0/11:0(2OH[R]))
Systematic Name	N-(2R-hydroxyundecanoyl)-docosasphinganine
Synonyms	Cer(d33:0h); Cer(d22:0/11:0h)
Exact Mass	541.5070 (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	C33H67NO4
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	N-acylsphinganines (dihydroceramides) [SP0202]
PubChem Compound ID (CID)	-
InChIKey	CJNBCUJDSSYKQP-DCMFLLSESA-N
InChI	InChI=1S/C33H67NO4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-23-25-27-31(36)30 (29-35)34-33(38)32(37)28-26-24-21-10-8-6-4-2/h30-32,35-37H,3-29H2,1-2H3,(H,34,38 )/t30-,31+,32+/m0/s1
SMILES	[C@](CO)([H])(NC([C@H](O)CCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)