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59247-13-1

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Basic Information
CAS No.: 59247-13-1
Name: TRISIALOGANGLIOSIDE GT1B 3NA
Molecular Structure:
Molecular Structure of 59247-13-1 (TRISIALOGANGLIOSIDE GT1B 3NA)
Formula: C88H157N5O44
Molecular Weight: 1989.19528
Synonyms: GT1b;Ganglioside GT1;
Solubility: soluble in DMSO
Appearance: lyophilized powder
PSA: 841.40000
LogP: -3.76860
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Specification

The Ganglioside GT1b, with the CAS registry number of 59247-13-1, is also known as GT1b and Ganglioside GT1. This chemical's molecular formula is C88H157N5O44 and molecular weight is 1989.19528. What's more, its IUPAC name is (2R, 4S, 5R, 6R)-2-[(2S, 3S, 4R, 5R, 6S)-2-[(2R, 3S, 4S, 5S, 6S)-3-Acetamido-2-[(2S, 3R, 4S, 5S, 6R)-4-[(2R, 4S, 5R, 6R)-5-amino-2-carboxy-4-hydroxy-6-(1, 2, 3-trihydroxypropyl)oxan-2-yl]oxy-6-[(2R, 3S, 4R, 5R, 6R)-4, 5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-1-(octadecanoylamino)octadec-4-en-2-yl]oxyoxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3, 5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-amino-6-[2-[(2R, 4S, 5R, 6R)-5-amino-2-carboxy-4-hydroxy-6-(1, 2, 3-trihydroxypropyl)oxan-2-yl]oxy-1, 2-dihydroxyethyl]-4-hydroxyoxane-2-carboxylic acid. In addition, it must be stored in airtight containers and placed in a dry, cool place. Meanwhile, it should be avoided contact with water. Besides, it should be stored at -20 °C.

You can still convert the following datas into molecular structure about Ganglioside GT1b:
(1) SMILES: CCCCCCCCCCCCCCCCCC(=O)NCC(C(C=CCCCCCCCCCCCCC)O)OC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)OC5(CC(C(C(O5)C(C(O)OC6(CC(C(C(O6)C(C(CO)O)O)N)O)C(=O)O)O)N)O)C(=O)O)O)NC(=O)C)OC7(CC(C(C(O7)C(C(CO)O)O)N)O)C(=O)O)O)O)O
(2) InChI: InChI=1/C88H157N5O44/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-56(107)92-37-51(45(101)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)124-80-66(113)65(112)70(54(42-98)127-80)129-82-69(116)77(136-87(84(120)121)35-46(102)57(89)72(132-87)61(108)49(105)38-94)71(55(43-99)128-82)130-79-60(93-44(3)100)75(63(110)52(40-96)125-79)131-81-68(115)76(64(111)53(41-97)126-81)135-86(83(118)119)34-47(103)59(91)74(134-86)67(114)78(117)137-88(85(122)123)36-48(104)58(90)73(133-88)62(109)50(106)39-95/h30,32,45-55,57-82,94-99,101-106,108-117H,4-29,31,33-43,89-91H2,1-3H3,(H,92,107)(H,93,100)(H,118,119)(H,120,121)(H,122,123)/b32-30+/t45?,46-,47-,48-,49?,50?,51?,52-,53-,54+,55-,57+,58+,59+,60-,61?,62?,63+,64+,65+,66+,67?,68-,69-,70+,71+,72+,73+,74+,75-,76+,77-,78?,79+,80+,81+,82+,86+,87+,88+/m0/s1
(3) InChIKey: NVNPEYQWKCQBBU-ADMXJUBYBM