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ACTIVE PHARMA INGREDIENTS

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Also known as: Schembl20971391, Ganglioside gm1 sphinganine (bovine), Monosialoganglioside gm1 from bovine brain, Ganglioside gm, ammonium salt, bovine brain, Ganglioside gm, ammonium salt, bovine brain - cas 37758-47-7, Galactosyl-n-acetylgalactosaminyl-(n-acetylneuraminyl)-galactosyl-glucosylceramide

Molecular Formula

C₇₇H₁₃₉N₃O₃₁

Molecular Weight

1602.9 g/mol

InChI Key

GTTLZSUWCRJZRC-CRQBLQEMSA-N

1 2D Structure

Sodium Monosialotetrahexosylganglioside

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(E,2R,3S)-3-hydroxy-2-(icosanoylamino)icos-4-enoxy]-2-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

2.1.2 InChI

InChI=1S/C77H139N3O31/c1-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-56(91)80-48(49(88)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-2)45-102-73-65(98)63(96)67(54(43-84)105-73)107-75-66(99)71(111-77(76(100)101)39-50(89)57(78-46(3)86)70(110-77)59(92)51(90)40-81)68(55(44-85)106-75)108-72-58(79-47(4)87)69(61(94)53(42-83)103-72)109-74-64(97)62(95)60(93)52(41-82)104-74/h35,37,48-55,57-75,81-85,88-90,92-99H,5-34,36,38-45H2,1-4H3,(H,78,86)(H,79,87)(H,80,91)(H,100,101)/b37-35+/t48-,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+,77+/m1/s1

2.1.3 InChI Key

GTTLZSUWCRJZRC-CRQBLQEMSA-N

2.1.4 Canonical SMILES

CCCCCCCCCCCCCCCCCCCC(=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)O)O)O)NC(=O)C)OC5(CC(C(C(O5)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)C(C=CCCCCCCCCCCCCCCC)O

2.1.5 Isomeric SMILES

CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@H](/C=C/CCCCCCCCCCCCCCC)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl20971391

2. Ganglioside Gm1 Sphinganine (bovine)

3. Monosialoganglioside Gm1 From Bovine Brain

4. Ganglioside Gm, Ammonium Salt, Bovine Brain

5. Ganglioside Gm, Ammonium Salt, Bovine Brain - Cas 37758-47-7

6. Galactosyl-n-acetylgalactosaminyl-(n-acetylneuraminyl)-galactosyl-glucosylceramide

2.3 Create Date

2006-04-29

3 Chemical and Physical Properties

Molecular Formula	C₇₇H₁₃₉N₃O₃₁
Molecular Weight	1602.9 g/mol
XLogP3	6.2
Hydrogen Bond Donor Count	20
Hydrogen Bond Acceptor Count	31
Rotatable Bond Count	56
Exact Mass	1601.9392546 g/mol
Monoisotopic Mass	1601.9392546 g/mol
Topological Polar Surface Area	541 Å²
Heavy Atom Count	111
Formal Charge	0
Complexity	2580
Isotope Atom Count	0
Defined Atom Stereocenter Count	28
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1