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	LMSP0502AG01
Common Name	-
Systematic Name	Galβ1-3(Galβ1-4GlcNAcβ1-6)GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms	-
Exact Mass	1753.9350 (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	C80H143N3O38
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galα1-4Galβ1-4Glc- (Globo series) [SP0502]
PubChem Compound ID (CID)	44260212
InChIKey	VPYMJJKUYUVKRT-MHWOQNFOSA-N
InChI	InChI=1S/C80H143N3O38/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-44(92)43(83-52(9 3)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)39-108-76-66(105)62(101)70(49(37-88) 114-76)118-79-67(106)63(102)71(50(38-89)115-79)119-80-68(107)73(57(96)47(35-86)1 12-80)121-75-54(82-42(4)91)72(120-78-65(104)61(100)56(95)46(34-85)111-78)58(97)5 1(116-75)40-109-74-53(81-41(3)90)59(98)69(48(36-87)113-74)117-77-64(103)60(99)55 (94)45(33-84)110-77/h29,31,43-51,53-80,84-89,92,94-107H,5-28,30,32-40H2,1-4H3,(H ,81,90)(H,82,91)(H,83,93)/b31-29+/t43-,44+,45?,46?,47?,48?,49?,50?,51?,53?,54?,5 5-,56-,57-,58-,59+,60-,61-,62+,63+,64?,65?,66?,67?,68?,69+,70+,71-,72+,73-,74+,7 5-,76+,77-,78-,79-,80?/m0/s1
SMILES	CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC (CO)[C@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O )C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4NC(C)=O )C3O)[C@H](O)C2O)[C@H](O)C1O)[C@H](O)/C=C/CCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 121 Rings 7 Aromatic Rings 0 Rotatable Bonds 53   van der Waals Molecular Volume 1662.50 Topological Polar Surface Area 655.84 Hydrogen Bond Donors 24 Hydrogen Bond Acceptors 38   logP 7.49 Molar Refractivity 440.05