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	LMSP0502AG02
Common Name	-
Systematic Name	Galβ1-3(Galβ1-4GlcNAcβ1-6)GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms	-
Exact Mass	1781.9663 (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	C82H147N3O38
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galα1-4Galβ1-4Glc- (Globo series) [SP0502]
PubChem Compound ID (CID)	44260213
InChIKey	UDOAIBRKHJJRSK-YDCFPOJMSA-N
InChI	InChI=1S/C82H147N3O38/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-54(95)85-4 5(46(94)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-110-78-68(107)64(103)72(51( 39-90)116-78)120-81-69(108)65(104)73(52(40-91)117-81)121-82-70(109)75(59(98)49(3 7-88)114-82)123-77-56(84-44(4)93)74(122-80-67(106)63(102)58(97)48(36-87)113-80)6 0(99)53(118-77)42-111-76-55(83-43(3)92)61(100)71(50(38-89)115-76)119-79-66(105)6 2(101)57(96)47(35-86)112-79/h31,33,45-53,55-82,86-91,94,96-109H,5-30,32,34-42H2, 1-4H3,(H,83,92)(H,84,93)(H,85,95)/b33-31+/t45-,46+,47?,48?,49?,50?,51?,52?,53?,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-,81-,82?/m0/s1
SMILES	CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3 OC(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 123 Rings 7 Aromatic Rings 0 Rotatable Bonds 55   van der Waals Molecular Volume 1697.10 Topological Polar Surface Area 655.84 Hydrogen Bond Donors 24 Hydrogen Bond Acceptors 38   logP 8.27 Molar Refractivity 449.28