coumaroyl(3-OMe)(-2)a-Rha4Ac
PubChem CID
5320176
Structure
Molecular Formula
Molecular Weight
382.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2006-01-18
- Modify:2025-01-18
Description
Ningposide B has been reported in Scrophularia ningpoensis with data available.
Chemical Structure Depiction
SVG Image
IUPAC Condensed
coumaroyl(3-OMe)(-2)a-Rha4Ac
LINUCS
[][a-L-Rhap4Ac]{[(2+1)][Ocoumaroyl(3-OMe)]{}}
IUPAC
2-O-(3-methoxycoumaroyl)-4-O-acetyl-6-deoxy-alpha-L-manno-hexopyranose
[(2R,3R,4R,5R,6S)-5-acetyloxy-2,4-dihydroxy-6-methyloxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C18H22O9/c1-9-16(26-10(2)19)15(22)17(18(23)25-9)27-14(21)7-5-11-4-6-12(20)13(8-11)24-3/h4-9,15-18,20,22-23H,1-3H3/b7-5+/t9-,15+,16-,17+,18+/m0/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
BCCVUXNXLHXLEU-GXUBFAJUSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O)OC(=O)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C18H22O9
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
382.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
0.8
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
9
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
382.12638228 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
382.12638228 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
132 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
27
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
549
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
5
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)
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Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=BCCVUXNXLHXLEU-GXUBFAJUSA-N
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
- Japan Chemical Substance Dictionary (Nikkaji)
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/Ningposide Bhttps://www.wikidata.org/wiki/Q104923212LOTUS Treehttps://lotus.naturalproducts.net/
- Natural Product Activity and Species Source (NPASS)
- WikidataNingposide Bhttps://www.wikidata.org/wiki/Q104923212
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 396514086https://pubchem.ncbi.nlm.nih.gov/substance/396514086
CONTENTS