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	LMSP0506AH07
Common Name	-
Systematic Name	GalNAcα1-3GalNAcβ1-3Galα1-3(GalNAcβ1-4Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ- Cer(d18:1/24:1(15Z))
Synonyms	-
Exact Mass	2108.1504 (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	C98H173N5O43
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galα1-3Galβ1-4Glc- (Isoglobo series) [SP0506]
PubChem Compound ID (CID)	44261874
InChIKey	UPSOHKGTDRPJJE-HFQIYHECSA-N
InChI	InChI=1S/C98H173N5O43/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36- 38-40-42-66(116)103-56(57(115)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)50-131- 95-81(127)79(125)87(63(48-109)138-95)143-98-84(130)90(146-97-83(129)89(74(120)61 (46-107)136-97)145-94-70(102-55(6)114)88(73(119)60(45-106)135-94)144-93-68(100-5 3(4)112)77(123)72(118)59(44-105)134-93)75(121)65(140-98)51-132-91-69(101-54(5)11 3)78(124)85(62(47-108)137-91)142-96-82(128)80(126)86(64(49-110)139-96)141-92-67( 99-52(3)111)76(122)71(117)58(43-104)133-92/h21-22,39,41,56-65,67-98,104-110,115, 117-130H,7-20,23-38,40,42-51H2,1-6H3,(H,99,111)(H,100,112)(H,101,113)(H,102,114) (H,103,116)/b22-21-,41-39+/t56-,57+,58?,59?,60?,61?,62?,63?,64?,65?,67?,68?,69?, 70?,71-,72-,73-,74-,75-,76+,77+,78+,79+,80+,81?,82?,83?,84?,85+,86-,87+,88+,89-, 90-,91+,92-,93?,94-,95+,96-,97?,98-/m0/s1
SMILES	CC(=O)NC1[C@@H](OC(CO)[C@@H](O)[C@H]1O)O[C@H]1C(NC(C)=O)[C@H](OC(CO)[C@H]1O)O[C@ @H]1[C@H](O)C(CO)O[C@@H](O[C@@H]2[C@H](O)C(CO[C@H]3OC(CO)[C@H](O[C@H]4OC(CO)[C@@ H](O[C@H]5OC(CO)[C@@H](O)[C@@H](O)C5NC(C)=O)[C@@H](O)C4O)[C@@H](O)C3NC(C)=O)O[C@ H](O[C@H]3C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)[C@@H](O)/C=C/CC CCCCCCCCCCC)C(O)[C@@H]3O)C2O)C1O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 146 Rings 8 Aromatic Rings 0 Rotatable Bonds 65   van der Waals Molecular Volume 2019.57 Topological Polar Surface Area 754.80 Hydrogen Bond Donors 27 Hydrogen Bond Acceptors 43   logP 10.22 Molar Refractivity 535.77