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Schumanniofoside

CAT: 0931-T34579-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T34579-03Size:50 mg
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CAS Number
107584-27-0
Target
Others
Related Pathways
Others
Bioactivity
Schumanniofoside is a chromone alkaloidal glycoside isolated from the stem bark of Schumanniophyton magnificum.
Smiles
C[C@H]1O[C@@H](O[C@H]2[C@H](OC3c4c(C=C[N+]3(C)C)oc3cc5oc(C)cc(=O)c5c(O)c3c4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O |c:11|
Molecular Formula
C30H36NO15
Molecular Weight
650.609
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Schumanniofoside

isolated from stem bark of Schumanniophyton magnificum; structure given in first source

CAS Number107584-27-0
PubChem CID5491293
IUPAC Name7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-6,6,15-trimethyl-2,16-dioxa-6-azoniatetracyclo[8.8.0.03,8.012,17]octadeca-1(10),3(8),4,11,14,17-hexaene-9,13-dione
Molecular FormulaC30H36NO15+
Molecular Weight650.6
XLogP-1.5
Topological Polar Surface Area231
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count15
Rotatable Bond Count5
Heavy Atom Count46
Formal Charge1
Complexity1310
SMILES
C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3C4=C(C=C[N+]3(C)C)OC5=C(C4=O)C(=C6C(=C5)OC(=CC6=O)C)O)CO)O)O)O)O)O
InChI
InChI=1S/C30H35NO15/c1-10-7-12(33)17-14(41-10)8-15-18(22(17)36)23(37)19-13(43-15)5-6-31(3,4)28(19)46-30-27(25(39)21(35)16(9-32)44-30)45-29-26(40)24(38)20(34)11(2)42-29/h5-8,11,16,20-21,24-30,32,34-35,38-40H,9H2,1-4H3/p+1/t11-,16-,20-,21-,24+,25+,26-,27-,28?,29+,30+/m1/s1
InChIKey
JHVKXRVNXKCDAM-IGKNRRDFSA-O
Chemical Structure
2D Structure
2D structure of Schumanniofoside
CAS: 107584-27-0
CID: 5491293
Formula: C30H36NO15+
MW: 650.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight650.6
XLogP3-1.5
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count15
Rotatable Bond Count5
Exact Mass650.20849444
Monoisotopic Mass650.20849444
Topological Polar Surface Area231 Ų
Heavy Atom Count46
Formal Charge1
Complexity1310
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
GTR19222815-01Schumanniofoside

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