Sequosempervirin B

CAT: 0926-PJB71917-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-PJB71917-02Size:10 mg

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CAS Number

864719-17-5

MDL Number

MFCD23103619

Smiles

COC1=C (C=CC (=C1) C (C=CC2=CC=C (C=C2) O) C (CO) O) O

Molecular Formula

C18H20O5

Molecular Weight

316.3 g/mol

Controlled

Chemical Information

Sequosempervirin B

Sequosempervirin B is a phenylpropanoid. It has a role as a metabolite.

CAS Number	864719-17-5
PubChem CID	70698191
IUPAC Name	(E,2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)pent-4-ene-1,2-diol
Molecular Formula	C18H20O5
Molecular Weight	316.3
XLogP	2.2
Topological Polar Surface Area	90.2
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Heavy Atom Count	23
Formal Charge	0
Complexity	364

SMILES

COC1=C(C=CC(=C1)[C@H](/C=C/C2=CC=C(C=C2)O)[C@@H](CO)O)O

InChI

InChI=1S/C18H20O5/c1-23-18-10-13(5-9-16(18)21)15(17(22)11-19)8-4-12-2-6-14(20)7-3-12/h2-10,15,17,19-22H,11H2,1H3/b8-4+/t15-,17+/m0/s1

InChIKey

JRWXFOFDIRHTQG-GRNKITJOSA-N

Chemical Structure

2D Structure

CAS: 864719-17-5

CID: 70698191

Formula: C18H20O5

MW: 316.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	316.3
XLogP3	2.2
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	316.13107373
Monoisotopic Mass	316.13107373
Topological Polar Surface Area	90.2 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	364
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
HY-N1289	Sequosempervirin B
TN4996	Sequosempervirin D