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Luteolin 7,3'-di-O-glucuronide

CAT: 0926-ML10285-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0926-ML10285-01Size:2 mg
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CAS Number
53965-08-5
MDL Number
MFCD09752813
Smiles
C1=CC (=C (C=C1C2=CC (=O) C3=C (C=C (C=C3O2) O[C@H]4[C@@H] ([C@H] ([C@@H] ([C@H] (O4) C (=O) O) O) O) O) O) O[C@H]5[C@@H] ([C@H] ([C@@H] ([C@H] (O5) C (=O) O) O) O) O) O
Molecular Formula
C27H26O18
Molecular Weight
638.48 g/mol
Controlled
No

Chemical Information

Luteolin 7,3'-di-O-glucuronide
CAS Number53965-08-5
PubChem CID15372480
IUPAC Name(2S,3S,4S,5R,6S)-6-[2-[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC27H26O18
Molecular Weight638.5
XLogP-0.8
Topological Polar Surface Area300
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count18
Rotatable Bond Count7
Heavy Atom Count45
Formal Charge0
Complexity1150
SMILES
C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O
InChI
InChI=1S/C27H26O18/c28-9-2-1-7(3-13(9)43-27-21(36)17(32)19(34)23(45-27)25(39)40)12-6-11(30)15-10(29)4-8(5-14(15)42-12)41-26-20(35)16(31)18(33)22(44-26)24(37)38/h1-6,16-23,26-29,31-36H,(H,37,38)(H,39,40)/t16-,17-,18-,19-,20+,21+,22-,23-,26+,27+/m0/s1
InChIKey
OPANBGHBBMSMQC-MWBUVXCNSA-N
Chemical Structure
2D Structure
2D structure of Luteolin 7,3'-di-O-glucuronide
CAS: 53965-08-5
CID: 15372480
Formula: C27H26O18
MW: 638.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight638.5
XLogP3-0.8
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count18
Rotatable Bond Count7
Exact Mass638.11191398
Monoisotopic Mass638.11191398
Topological Polar Surface Area300 Ų
Heavy Atom Count45
Formal Charge0
Complexity1150
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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HY-N8578-01Luteolin 7,3′-di-O-glucuronide
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