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	LMSP0502AU03
Common Name	-
Systematic Name	Fucα1-2Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms	-
Exact Mass	1387.8439 (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	C68H125NO27
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galα1-4Galβ1-4Glc- (Globo series) [SP0502]
PubChem Compound ID (CID)	44260326
InChIKey	LVXSJHWPLFMMDQ-BMHXAWHMSA-N
InChI	InChI=1S/C68H125NO27/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-48(75 )69-42(43(74)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)40-87-64-57(84)54(81)60(46 (38-72)91-64)93-66-58(85)55(82)61(47(39-73)92-66)94-67-59(86)62(51(78)45(37-71)8 9-67)95-68-63(53(80)50(77)44(36-70)90-68)96-65-56(83)52(79)49(76)41(3)88-65/h32, 34,41-47,49-68,70-74,76-86H,4-31,33,35-40H2,1-3H3,(H,69,75)/b34-32+/t41?,42-,43+ ,44?,45?,46?,47?,49+,50-,51-,52?,53-,54+,55+,56-,57?,58?,59?,60+,61-,62-,63?,64+ ,65+,66-,67?,68+/m0/s1
SMILES	CC1O[C@@H](OC2[C@@H](OC(CO)[C@@H](O)[C@H]2O)O[C@H]2C(O)[C@H](OC(CO)[C@H]2O)O[C@@ H]2C(CO)O[C@H](O[C@H]3C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCC)[C@@H](O)/C =C/CCCCCCCCCCCCC)C(O)[C@@H]3O)C(O)[C@@H]2O)[C@H](O)C(O)[C@H]1O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 96 Rings 5 Aromatic Rings 0 Rotatable Bonds 48   van der Waals Molecular Volume 1366.21 Topological Polar Surface Area 455.43 Hydrogen Bond Donors 17 Hydrogen Bond Acceptors 27   logP 10.43 Molar Refractivity 362.05