Oleracein B

CAT: 1596-AR-P33674-03Size: 50 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-P33674-03Size:50 Units

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CAS Number

872100-55-5

Synonyms

Oleracein B `

API Name

Phenolic Alkaloid

Chemical Information

Oleracein B

Oleracein B has been reported in Portulaca oleracea with data available.

CAS Number	872100-55-5
PubChem CID	21574473
IUPAC Name	(2S)-5-hydroxy-1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindole-2-carboxylic acid
Molecular Formula	C25H27NO12
Molecular Weight	533.5
XLogP	0.1
Topological Polar Surface Area	207
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	7
Heavy Atom Count	38
Formal Charge	0
Complexity	871

SMILES

COC1=C(C=CC(=C1)/C=C/C(=O)N2[C@@H](CC3=CC(=C(C=C32)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)O)O

InChI

InChI=1S/C25H27NO12/c1-36-17-6-11(2-4-15(17)28)3-5-20(30)26-13-9-18(16(29)8-12(13)7-14(26)24(34)35)37-25-23(33)22(32)21(31)19(10-27)38-25/h2-6,8-9,14,19,21-23,25,27-29,31-33H,7,10H2,1H3,(H,34,35)/b5-3+/t14-,19+,21+,22-,23+,25+/m0/s1

InChIKey

HTRBZHHBMJDWGG-CGHSGWKJSA-N

Chemical Structure

2D Structure

CAS: 872100-55-5

CID: 21574473

Formula: C25H27NO12

MW: 533.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	533.5
XLogP3	0.1
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	7
Exact Mass	533.15332530
Monoisotopic Mass	533.15332530
Topological Polar Surface Area	207 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	871
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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M32415-01	Oleracein E

Oleracein B

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