Xanthochymusside

CAT: 0931-T125059-02Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0931-T125059-02Size:5 mg

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CAS Number

31654-49-6

Target

Others

Related Pathways

Others

Bioactivity

Xanthochymusside is a natural product that can be used as a reference standard. The CAS number of Xanthochymusside is 31654-49-6.

Smiles

OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C[C@H](Oc3c2[C@H]2[C@@H](Oc3cc(O)cc(O)c3C2=O)c2ccc(O)cc2)c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O

Molecular Formula

C36H32O16

Molecular Weight

720.636

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Xanthochymusside

Xanthochymusside has been reported in Garcinia multiflora, Garcinia dulcis, and Garcinia xanthochymus with data available.

CAS Number	31654-49-6
PubChem CID	101324769
IUPAC Name	(2S)-8-[(2S,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
Molecular Formula	C36H32O16
Molecular Weight	720.6
XLogP	2.4
Topological Polar Surface Area	273
Hydrogen Bond Donor Count	10
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	6
Heavy Atom Count	52
Formal Charge	0
Complexity	1260

SMILES

C1[C@H](OC2=C(C1=O)C(=CC(=C2[C@@H]3[C@H](OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C7=CC(=C(C=C7)O)O

InChI

InChI=1S/C36H32O16/c37-12-25-30(45)32(47)33(48)36(52-25)51-24-11-21(44)26-20(43)10-22(14-3-6-17(40)18(41)7-14)49-35(26)28(24)29-31(46)27-19(42)8-16(39)9-23(27)50-34(29)13-1-4-15(38)5-2-13/h1-9,11,22,25,29-30,32-34,36-42,44-45,47-48H,10,12H2/t22-,25+,29-,30+,32-,33+,34+,36+/m0/s1

InChIKey

XGQOXAVFFQEOBL-CALYIKIKSA-N

Chemical Structure

2D Structure

CAS: 31654-49-6

CID: 101324769

Formula: C36H32O16

MW: 720.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	720.6
XLogP3	2.4
Hydrogen Bond Donor Count	10
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	6
Exact Mass	720.16903493
Monoisotopic Mass	720.16903493
Topological Polar Surface Area	273 Å²
Heavy Atom Count	52
Formal Charge	0
Complexity	1260
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
MBS5790548	Xanthochymusside

Xanthochymusside

Chemical Information

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