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Soyasaponin Ab

CAT: 0931-TN2232-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-TN2232-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
118194-13-1
Target
COX, NOS, Apoptosis, NF-κB, PPAR, ROS
Related Pathways
Apoptosis, Metabolism, Immunology/Inflammation, DNA Damage/DNA Repair, NF-κB, Neuroscience
Purity
0.9979
Bioactivity
Soyasaponin Ab may represent a viable candidate for effective vaccine adjuvant, TLR4 receptor dependent pathway may be involved in immune stimulatory effects of soyasaponin Ab.
Smiles
[H][C@@]1(O[C@@H]2[C@H](O)C(C)(C)C[C@@]3([H])C4=CC[C@]5([H])[C@@]6(C)CC[C@H](O[C@]7([H])O[C@@H]([C@@H](O)[C@H](O)[C@H]7O[C@]7([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O[C@]7([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(O)=O)[C@](C)(CO)[C@]6([H])CC[C@@]5(C)[C@]4(C)CC[C@@]23C)OC[C@H](O)[C@H](O[C@]2([H])O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]1O
Molecular Formula
C67H104O33
Molecular Weight
1437.52
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Soyasaponin Ab

soyosaponin Ab has been reported in Glycine max with data available.

CAS Number118194-13-1
PubChem CID102004833
IUPAC Name(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9S,10R,12aS,14aR,14bR)-9-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
Molecular FormulaC67H104O33
Molecular Weight1437.5
XLogP-0.7
Topological Polar Surface Area498
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count33
Rotatable Bond Count23
Heavy Atom Count100
Formal Charge0
Complexity2960
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](CO[C@H]([C@@H]2O)O[C@@H]3[C@@H](C(C[C@@H]4[C@]3(CC[C@@]5(C4=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(CC[C@@H]([C@]7(C)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)C)C)(C)C)O)O)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C67H104O33/c1-26(71)87-24-35-48(89-27(2)72)52(90-28(3)73)53(91-29(4)74)61(94-35)96-47-32(75)23-88-57(46(47)83)100-55-54(84)62(5,6)20-31-30-12-13-37-64(8)16-15-38(65(9,25-70)36(64)14-17-67(37,11)66(30,10)19-18-63(31,55)7)95-60-51(44(81)43(80)49(97-60)56(85)86)99-59-50(42(79)40(77)34(22-69)93-59)98-58-45(82)41(78)39(76)33(21-68)92-58/h12,31-55,57-61,68-70,75-84H,13-25H2,1-11H3,(H,85,86)/t31-,32-,33+,34+,35+,36+,37+,38-,39+,40-,41-,42-,43-,44-,45+,46+,47-,48+,49-,50+,51+,52-,53+,54-,55+,57-,58-,59-,60+,61-,63+,64-,65+,66+,67+/m0/s1
InChIKey
YZNCIXVBVQRGQN-YUTHWCJWSA-N
Chemical Structure
2D Structure
2D structure of Soyasaponin Ab
CAS: 118194-13-1
CID: 102004833
Formula: C67H104O33
MW: 1437.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1437.5
XLogP3-0.7
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count33
Rotatable Bond Count23
Exact Mass1436.6459858
Monoisotopic Mass1436.6459858
Topological Polar Surface Area498 Ų
Heavy Atom Count100
Formal Charge0
Complexity2960
Isotope Atom Count0
Defined Atom Stereocenter Count35
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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