Soyasaponin Ae

CAT: 0931-T81123-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0931-T81123-01Size:5 mg

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CAS Number

117230-34-9

Bioactivity

Soyasaponin Ae (Acetyl-soyasaponin A5), a chemical compound, can be isolated from Glycine max MERRILL seeds [1].

Smiles

C[C@]12[C@@]([C@]3(C)[C@@](CC1)([C@](CO)(C)[C@@H](O[C@H]4[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@@H](C(O)=O)O4)CC3)[H])(CC=C6[C@@]2(C)CC[C@]7(C)[C@]6(CC(C)(C)[C@@H](O)[C@H]7O[C@H]8[C@H](O)[C@@H](O[C@H]9[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)CO9)[C@@H](O)CO8)[H])[H]

Molecular Formula

C58H90O26

Molecular Weight

1203.32

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Soyasaponin Ae

Soyasaponin Ae has been reported in Glycine max with data available.

CAS Number	117230-34-9
PubChem CID	101603359
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)-3,4,5-triacetyloxyoxan-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]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Molecular Formula	C58H90O26
Molecular Weight	1203.3
XLogP	1
Topological Polar Surface Area	392
Hydrogen Bond Donor Count	11
Hydrogen Bond Acceptor Count	26
Rotatable Bond Count	17
Heavy Atom Count	84
Formal Charge	0
Complexity	2440

SMILES

CC(=O)O[C@@H]1CO[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)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)C)C)C)(C)C)O)O

InChI

InChI=1S/C58H90O26/c1-24(61)76-31-22-75-51(45(78-26(3)63)42(31)77-25(2)62)81-41-29(64)21-74-49(40(41)70)84-47-46(71)53(4,5)19-28-27-11-12-33-55(7)15-14-34(56(8,23-60)32(55)13-16-58(33,10)57(27,9)18-17-54(28,47)6)80-52-44(38(68)37(67)43(82-52)48(72)73)83-50-39(69)36(66)35(65)30(20-59)79-50/h11,28-47,49-52,59-60,64-71H,12-23H2,1-10H3,(H,72,73)/t28-,29-,30+,31+,32+,33+,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46-,47+,49-,50-,51-,52+,54+,55-,56+,57+,58+/m0/s1

InChIKey

ONYGLIKHHLDSEF-IBLRKXDLSA-N

Chemical Structure

2D Structure

CAS: 117230-34-9

CID: 101603359

Formula: C58H90O26

MW: 1203.3

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1203.3
XLogP3	1
Hydrogen Bond Donor Count	11
Hydrogen Bond Acceptor Count	26
Rotatable Bond Count	17
Exact Mass	1202.57203297
Monoisotopic Mass	1202.57203297
Topological Polar Surface Area	392 Å²
Heavy Atom Count	84
Formal Charge	0
Complexity	2440
Isotope Atom Count	0
Defined Atom Stereocenter Count	29
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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T124217-01	Soyasaponin A1
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301005	Soyasaponin Bb (Soyasaponin I)
TBZ2930	Soyasaponin Be
N2168-20	Soyasaponin BB
N2143-20	Soyasaponin Ba
FS65454	Soyasaponin I
SEA23032-01	Soyasaponin af
TBZ2948	Soyasaponin Bd
TBZ0879	Soyasaponin A6
TBW01654	Soyasaponin III
301003	Soyasaponin Ab

Soyasaponin Ae

Chemical Information

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