In-Silico Structure Database (LMISSD)

O NH HO O O OH OH O HO O OH NH HO O O OH O OH O HO O OH OH O HO O OH O OH HO HO O OH OH HO HO O OH N H HO O O OH O H NH O OH H NH HO O O OH O OH O HO O O OH HO O O OH OH O HO O OH
Systematic Name
Galα1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3(Galα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)
LM ID
LMSP0505BR03
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
2702.314790
Formula
C118H207N5O63
Download as...
MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glc- (Neolacto series) [SP0505]

String Representations

InChiKey (Click to copy)
IAWPYLMXQZWAOD-KRLIQGTESA-N
InChi (Click to copy)
InChI=1S/C118H207N5O63/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-70(140)123-56(57(139)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)50-163-111-91(157)88(154)101(68(49-134)175-111)181-117-93(159)103(78(144)61(42-127)170-117)183-109-73(121-54(5)137)85(151)100(67(48-133)173-109)180-118-96(162)106(81(147)69(176-118)51-164-107-71(119-52(3)135)82(148)97(64(45-130)171-107)177-115-94(160)104(79(145)62(43-128)168-115)185-112-89(155)86(152)75(141)58(39-124)165-112)184-110-74(122-55(6)138)84(150)98(66(47-132)174-110)178-114-92(158)102(77(143)60(41-126)167-114)182-108-72(120-53(4)136)83(149)99(65(46-131)172-108)179-116-95(161)105(80(146)63(44-129)169-116)186-113-90(156)87(153)76(142)59(40-125)166-113/h35,37,56-69,71-118,124-134,139,141-162H,7-34,36,38-51H2,1-6H3,(H,119,135)(H,120,136)(H,121,137)(H,122,138)(H,123,140)/b37-35+/t56-,57+,58?,59?,60?,61?,62?,63?,64?,65?,66?,67?,68?,69?,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+,99+,100+,101+,102-,103-,104-,105-,106-,107+,108-,109-,110-,111+,112-,113?,114-,115-,116-,117-,118-/m0/s1
SMILES (Click to copy)
CC(=O)NC1[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](O[C@H]5OC(CO)[C@@H](O)[C@@H](O)C5O)C4O)[C@@H](O)C3NC(C)=O)O[C@H](O[C@H]3C(CO)O[C@H](O[C@H]4C(O)[C@H](OC(CO)[C@H]4O)O[C@H]4C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]4O)C(NC(C)=O)[C@@H]3O)C2O)OC(CO)[C@H](O[C@H]2OC(CO)[C@@H](O)[C@@H](O[C@H]3OC(CO)[C@H](O[C@H]4OC(CO)[C@@H](O)[C@@H](O[C@@H]5OC(CO)[C@@H](O)[C@@H](O)C5O)C4O)[C@@H](O)C3NC(C)=O)C2O)[C@H]1O

References

Other Databases

PubChem CID
44261318

Calculated Physicochemical Properties

Heavy Atoms 186
Rings 12
Aromatic Rings 0
Rotatable Bonds 74
Van der Waals Molecular Volume 2494.57
Topological Polar Surface Area 1079.68
Hydrogen Bond Donors 39
Hydrogen Bond Acceptors 63
logP 7.05
Molar Refractivity 660.13