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	LMSP0504AF03
Common Name	-
Systematic Name	GalNAcα1-3(Fucα1-2)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms	-
Exact Mass	1631.9498 (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	C78H141N3O32
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galβ1-3GlcNAcβ1-3Galβ1-4Glc- (Lacto series) [SP0504]
PubChem Compound ID (CID)	44260654
InChIKey	XYWBDAASRXULQL-RIUNHQAFSA-N
InChI	InChI=1S/C78H141N3O32/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-54( 90)81-47(48(89)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)43-102-75-66(100)64(98) 68(53(42-86)108-75)109-77-67(101)70(60(94)51(40-84)106-77)111-74-56(80-46(5)88)6 9(59(93)50(39-83)105-74)110-78-72(113-76-65(99)63(97)57(91)44(3)103-76)71(61(95) 52(41-85)107-78)112-73-55(79-45(4)87)62(96)58(92)49(38-82)104-73/h34,36,44,47-53 ,55-78,82-86,89,91-101H,6-33,35,37-43H2,1-5H3,(H,79,87)(H,80,88)(H,81,90)/b36-34 +/t44?,47-,48+,49?,50?,51?,52?,53?,55?,56?,57+,58-,59+,60-,61-,62+,63?,64+,65-,6 6?,67?,68+,69+,70-,71-,72?,73?,74-,75+,76+,77-,78-/m0/s1
SMILES	CC1O[C@@H](OC2[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@@H](O)C3NC(C)=O)[C@H](O)C(CO)O[C@@ H]2O[C@H]2C(NC(C)=O)[C@H](OC(CO)[C@@H]2O)O[C@H]2C(O)[C@H](OC(CO)[C@H]2O)O[C@H]2C (CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)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 113 Rings 6 Aromatic Rings 0 Rotatable Bonds 53   van der Waals Molecular Volume 1587.52 Topological Polar Surface Area 554.39 Hydrogen Bond Donors 20 Hydrogen Bond Acceptors 32   logP 10.26 Molar Refractivity 420.93