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MS 1

CAT: 0931-TYD-04215-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TYD-04215-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
96552-95-3
Target
Others
Related Pathways
Others
Bioactivity
MS 1 (Momordica saponin I) is an adjuvant used in vaccines and is found in the seeds of the perennial fruit, bitter melon [Momordica cochinchinensis Spreng].
Smiles
C(O[C@H]1[C@H](O[C@H]2[C@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)CO4)[C@H](O)[C@@H](CO)O3)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O)CO5)[C@H](C)O2)[C@@H](O)[C@@H](O)[C@@H](C)O1)(=O)[C@]67[C@](C=8[C@@](C)(CC6)[C@@]9(C)[C@](CC8)([C@]%10(C)[C@@](CC9)([C@@](C=O)(C)[C@@H](O[C@H]%11[C@H](O[C@@H]%12O[C@H](CO)[C@H](O)[C@H](O)[C@H]%12O)[C@@H](O[C@H]%13[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O%13)[C@H](O)[C@@H](C(O)=O)O%11)CC%10)[H])[H])(CC(C)(C)CC7)[H]
Molecular Formula
C76H120O40
Molecular Weight
1673.74
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid
CAS Number96552-95-3
PubChem CID42611267
IUPAC Name(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid
Molecular FormulaC76H120O40
Molecular Weight1673.7
XLogP-5
Topological Polar Surface Area624
Hydrogen Bond Donor Count21
Hydrogen Bond Acceptor Count40
Rotatable Bond Count21
Heavy Atom Count116
Formal Charge0
Complexity3420
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O[C@H]4CC[C@]5([C@H]([C@]4(C)C=O)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(CC8)(C)C)C(=O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)C)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)C)C)C)C(=O)O)O)O)O)O
InChI
InChI=1S/C76H120O40/c1-26-38(82)44(88)49(93)64(103-26)111-56-51(95)58(61(98)99)113-69(60(56)115-65-50(94)45(89)42(86)33(21-77)106-65)108-37-13-14-72(6)35(73(37,7)25-79)12-15-75(9)36(72)11-10-29-30-20-71(4,5)16-18-76(30,19-17-74(29,75)8)70(100)116-68-59(46(90)39(83)27(2)104-68)114-66-53(97)57(54(28(3)105-66)109-62-47(91)40(84)31(80)23-101-62)112-67-52(96)55(43(87)34(22-78)107-67)110-63-48(92)41(85)32(81)24-102-63/h10,25-28,30-60,62-69,77-78,80-97H,11-24H2,1-9H3,(H,98,99)/t26-,27+,28-,30-,31+,32+,33+,34+,35+,36+,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-,47+,48+,49+,50+,51-,52+,53+,54-,55-,56-,57-,58-,59+,60+,62-,63-,64-,65-,66-,67-,68-,69+,72-,73-,74+,75+,76-/m0/s1
InChIKey
ITTILXNWLDHOGR-JOWOZJQQSA-N
Chemical Structure
2D Structure
2D structure of (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid
CAS: 96552-95-3
CID: 42611267
Formula: C76H120O40
MW: 1673.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1673.7
XLogP3-5
Hydrogen Bond Donor Count21
Hydrogen Bond Acceptor Count40
Rotatable Bond Count21
Exact Mass1672.7355886
Monoisotopic Mass1672.7355886
Topological Polar Surface Area624 Ų
Heavy Atom Count116
Formal Charge0
Complexity3420
Isotope Atom Count0
Defined Atom Stereocenter Count47
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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