Structure Database (LMSD)

Systematic Name
NeuAcα2-3Galβ1-4GlcNAcα1-3(NeuAcα2-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0601FQ02
Formula
Exact Mass
Calculate m/z
2567.236479
Sum Composition
Status
Active (generated by computational methods)

Classification

String Representations

InChiKey (Click to copy)
UHOANOKGEYGHHD-VVYMMFEWSA-N
InChi (Click to copy)
InChI=1S/C112H194N6O59/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-70(138)118-56(57(133)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)49-158-104-86(149)85(148)94(68(48-127)166-104)171-105-87(150)97(78(141)62(42-121)160-105)172-102-74(116-54(6)131)83(146)92(66(46-125)164-102)168-106-88(151)98(173-103-75(117-55(7)132)84(147)93(67(47-126)165-103)170-108-90(153)100(80(143)64(44-123)162-108)177-112(110(156)157)39-59(135)72(114-52(4)129)96(175-112)77(140)61(137)41-120)81(144)69(167-106)50-159-101-73(115-53(5)130)82(145)91(65(45-124)163-101)169-107-89(152)99(79(142)63(43-122)161-107)176-111(109(154)155)38-58(134)71(113-51(3)128)95(174-111)76(139)60(136)40-119/h34,36,56-69,71-108,119-127,133-137,139-153H,8-33,35,37-50H2,1-7H3,(H,113,128)(H,114,129)(H,115,130)(H,116,131)(H,117,132)(H,118,138)(H,154,155)(H,156,157)/b36-34+/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-,111-,112-/m0/s1
SMILES (Click to copy)
[C@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@]7(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C7)C(O)=O)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@]7(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C7)C(O)=O)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 177
Rings 10
Aromatic Rings 0
Rotatable Bonds 73
Van der Waals Molecular Volume 2383.41
Topological Polar Surface Area 1041.17
Hydrogen Bond Donors 37
Hydrogen Bond Acceptors 59
logP 6.31
Molar Refractivity 626.55

Admin

Created at
-
Updated at
26th Jul 2021