In-Silico Structure database (LMISSD)
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LM ID | LMSP0505CH05 | |||||||||||||||||||||||||||
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Common Name | - | |||||||||||||||||||||||||||
Systematic Name | Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1- 3Galβ1-4Glcβ-Cer(d18:1/24:0) | |||||||||||||||||||||||||||
Synonyms | - | |||||||||||||||||||||||||||
Exact Mass | ||||||||||||||||||||||||||||
Formula | C108H192N4O51 | |||||||||||||||||||||||||||
Category | Sphingolipids [SP] | |||||||||||||||||||||||||||
Main Class | Neutral glycosphingolipids [SP05] | |||||||||||||||||||||||||||
Sub Class | Galβ1-4GlcNAcβ1-3Galβ1-4Glc- (Neolacto series) [SP0505] | |||||||||||||||||||||||||||
PubChem Compound ID (CID) | 44261448 | |||||||||||||||||||||||||||
InChIKey | YPNVLMJXPAVTEC-FDVKBUEVSA-N | |||||||||||||||||||||||||||
InChI | InChI=1S/C108H192N4O51/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-3 7-39-41-43-68(125)112-58(59(124)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)52-14 4-102-86(140)82(136)91(65(49-118)154-102)156-107-88(142)98(77(131)62(46-115)149- 107)163-101-71(111-57(7)123)95(160-104-84(138)80(134)73(127)54(4)146-104)93(67(5 1-120)153-101)158-108-89(143)96(75(129)63(47-116)150-108)161-99-69(109-55(5)121) 78(132)90(64(48-117)151-99)155-106-87(141)97(76(130)61(45-114)148-106)162-100-70 (110-56(6)122)94(159-103-83(137)79(133)72(126)53(3)145-103)92(66(50-119)152-100) 157-105-85(139)81(135)74(128)60(44-113)147-105/h40,42,53-54,58-67,69-108,113-120 ,124,126-143H,8-39,41,43-52H2,1-7H3,(H,109,121)(H,110,122)(H,111,123)(H,112,125) /b42-40+/t53?,54?,58-,59+,60?,61?,62?,63?,64?,65?,66?,67?,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-,99-,100-,101-,102+,103+,104+,105-,106-,107-,108-/m0/s1 | |||||||||||||||||||||||||||
SMILES | CC(=O)NC1[C@@H](O[C@H]2OC(C)[C@@H](O)C(O)[C@@H]2O)[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 ]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4 O)[C@H](O)C3NC(C)=O)C2O)C(CO)O[C@H]1O[C@H]1[C@@H](O)C(CO)O[C@@H](O[C@@H]2C(CO)O[ C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H] 2O)C1O | |||||||||||||||||||||||||||
MS Spectra | - | |||||||||||||||||||||||||||
Status | Active (generated by computational methods) | |||||||||||||||||||||||||||
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