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	LMSP0504AE01
Common Name	-
Systematic Name	Galα1-3(Fucα1-2)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms	-
Exact Mass	1534.8607 (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	C72H130N2O32
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galβ1-3GlcNAcβ1-3Galβ1-4Glc- (Lacto series) [SP0504]
PubChem Compound ID (CID)	44260644
InChIKey	CVJIAMSRJDYUIG-KSCPYIAGSA-N
InChI	InChI=1S/C72H130N2O32/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-42(81)41(74-48(8 2)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)38-95-68-60(93)57(90)62(47(37-79)101 -68)102-71-61(94)64(53(86)45(35-77)99-71)104-67-49(73-40(4)80)63(52(85)44(34-76) 97-67)103-72-66(106-69-58(91)55(88)50(83)39(3)96-69)65(54(87)46(36-78)100-72)105 -70-59(92)56(89)51(84)43(33-75)98-70/h29,31,39,41-47,49-72,75-79,81,83-94H,5-28, 30,32-38H2,1-4H3,(H,73,80)(H,74,82)/b31-29+/t39?,41-,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+,69+ ,70?,71-,72-/m0/s1
SMILES	CC(=O)NC1[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O)C3O)C2O [C@H]2OC(C)[C@@H](O)C(O)[C@@H]2O)[C@H](O)C(CO)O[C@H]1O[C@@H]1C(O)[C@H](O[C@H]2[C @H](O)C(O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC2CO)O C(CO)[C@@H]1O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 106 Rings 6 Aromatic Rings 0 Rotatable Bonds 48   van der Waals Molecular Volume 1475.36 Topological Polar Surface Area 545.52 Hydrogen Bond Donors 20 Hydrogen Bond Acceptors 32   logP 8.55 Molar Refractivity 390.86