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| CAS No.: | 12707-58-3 |
|---|---|
| Name: | GANGLIOSIDE GD1A DISODIUM SALT |
| Molecular Structure: | |
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| Formula: | C86H150N4Na2O39 |
| Molecular Weight: | 1910.094140 |
| Synonyms: | GD1a;Ganglioside GD1; |
| Solubility: | soluble in DMSO |
| Appearance: | lyophilized powder |
| Safety: | 22-24/25 |
| PSA: | 712.84000 |
| LogP: | -2.68480 |
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- Total:21 Page 1 of 1 1
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Specification
The Ganglioside GD1a, with the CAS registry number of 12707-58-3, is also known as Ganglioside GD1. This chemical's molecular formula is C86H150N4Na2O39 and molecular weight is 1910.094140. What's more, its IUPAC name is Disodium (5R)-5-acetamido-2-[6-[3-acetamido-2-[4-[(5R)-5-acetamido-2-carboxylato-4-hydroxy-6-[(1S, 2S)-1, 2, 3-trihydroxypropyl]oxan-2-yl]oxy-6-[4, 5-dihydroxy-2-(hydroxymethyl)-6-[(E, 2S, 3R)-3-hydroxy-2-(octadecanoylamino)icos-4-enoxy]oxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4, 5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-[(1S, 2S)-1, 2, 3-trihydroxypropyl]oxane-2-carboxylate. In addition, it must be stored at -20 °C.
Physical properties about Ganglioside GD1a are: (1)H-Bond Donor: 23; (2)H-Bond Acceptor: 39; (3)Rotatable Bond Count: 59; (4)Tautomer Count: 16; (5)Exact Mass: 1908.96726; (6)MonoIsotopic Mass: 1908.96726; (7)Topological Polar Surface Area: 692; (8)Heavy Atom Count: 131; (9)Formal Charge: 0; (10)Complexity: 3230; (11)Isotope Atom Count: 0; (12)Defined Atom StereoCenter Count: 8; (13)Undefined Atom StereoCenter Count: 26; (14)Defined Bond StereoCenter Count: 1; (15)Undefined Bond StereoCenter Count: 0; (16)Covalently-Bonded Unit Count: 3.
When you are using Ganglioside GD1a, please be cautious about it as the following:
The dust of this chemical can not be breathed. And you should avoid contacting with skin and eyes.
You can still convert the following datas into molecular structure:
(1) Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)OC5(CC(C(C(O5)C(C(CO)O)O)NC(=O)C)O)C(=O)[O-])O)O)NC(=O)C)OC6(CC(C(C(O6)C(C(CO)O)O)NC(=O)C)O)C(=O)[O-])O)O)O)C(C=CCCCCCCCCCCCCCCC)O.[Na+].[Na+]
(2) Isomeric SMILES: CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)OC5(CC([C@H](C(O5)[C@H]([C@H](CO)O)O)NC(=O)C)O)C(=O)[O-])O)O)NC(=O)C)OC6(CC([C@H](C(O6)[C@H]([C@H](CO)O)O)NC(=O)C)O)C(=O)[O-])O)O)O)[C@@H](/C=C/CCCCCCCCCCCCCCC)O.[Na+].[Na+]
(3) InChI: InChI=1S/C86H152N4O39.2Na/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-51(100)50(90-60(105)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)46-118-80-69(111)67(109)72(57(43-94)120-80)123-82-71(113)78(129-86(84(116)117)39-53(102)62(88-48(4)98)77(128-86)65(107)55(104)41-92)74(59(45-96)122-82)124-79-63(89-49(5)99)75(66(108)56(42-93)119-79)125-81-70(112)68(110)73(58(44-95)121-81)126-85(83(114)115)38-52(101)61(87-47(3)97)76(127-85)64(106)54(103)40-91;;/h34,36,50-59,61-82,91-96,100-104,106-113H,6-33,35,37-46H2,1-5H3,(H,87,97)(H,88,98)(H,89,99)(H,90,105)(H,114,115)(H,116,117);;/q;2*+1/p-2/b36-34+;;/t50-,51+,52?,53?,54-,55-,56?,57?,58?,59?,61+,62+,63?,64-,65-,66?,67?,68?,69?,70?,71?,72?,73?,74?,75?,76?,77?,78?,79?,80?,81?,82?,85?,86?;;/m0../s1
(4) InChIKey: CWLDKTAXQZEVQN-CUEXFKMESA-L