Basic information
- CAS
16955-52-5- Standard SMILES
COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3cc4c(cc3O)C[C@@H](C(=O)[O-])[N+]4=C/C=C3/C=C(C(=O)O)N[C@H](C(=O)O)C3)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O- InChIKey
PZVSGHKONASTEC-WPUGSIMNSA-N- Molecular formula
- C34H34N2O16
- Average molar mass
- 726.6 g/mol
- Monoisotopic mass
- 726.190833
Overview
Gomphrenin-V is an organooxygen compound. It is functionally related to a tetracarboxylic acid.
Names & identifiers
- Preferred name
- Gomphrenin-V
- IUPAC
- (2S)-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-5-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2,3-dihydroindol-1-ium-2-carboxylate
Names & synonyms
Gomphrenin-V16955-52-5DTXSID80422524RefChem:144130DTXCID00373367(2S)-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-5-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2,3-dihydroindol-1-ium-2-carboxylateCHEBI:5519C08547Q27106789(1E,2S)-1-{(2E)-2-[(2S)-2,6-Dicarboxy-2,3-dihydropyridin-4(1H)-ylidene]ethylidene}-5-hydroxy-6-({6-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}oxy)-2,3-dihydro-1H-indol-1-ium-2-carboxylate
Database identifiers
- CAS
16955-52-5- PubChem CID
- 6325294
- DTXSID
DTXSID80422524- ChEBI
CHEBI:5519
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 285 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 17
- Rotatable bonds
- 11
- Heavy atoms
- 52
- Formal charge
- 0
- Complexity
- 1,470
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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