Basic information
- CAS
179188-11-5- Standard SMILES
O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H](Cc1ccc(O)c(O)c1)C(=O)O- InChIKey
DOUMFZQKYFQNTF-GIZXNFQBSA-N- Molecular formula
- C18H16O8
- Average molar mass
- 360.3 g/mol
- Monoisotopic mass
- 360.08451746
Overview
(S)-rosmarinic acid is the (S)-stereoisomer of rosmarinic acid. It is an enantiomer of a (R)-rosmarinic acid.
Names & identifiers
- Preferred name
- (S)-Rosmarinic acid
- IUPAC
- (2S)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid
Names & synonyms
(S)-rosmarinic acidCHEBI:50372(2S)-3-(3,4-dihydroxyphenyl)-2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid(2S)-3-(3,4-dihydroxyphenyl)-2-((2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy)propanoic acidRefChem:1051211CHEMBL3098862Rosmarinic acid CRS(-)-Rosmarinic acidSCHEMBL15263386SCHEMBL29482752SCHEMBL29482753DTXSID20897055
Show more names
AC-1823179188-11-5Q27122042(2S)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-propanoic acid(2S)-3-(3,4-Dihydroxyphenyl)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid162281-84-7
Database identifiers
- CAS
179188-11-5- PubChem CID
- 639655
- DTXSID
DTXSID20897055- ChEMBL
CHEMBL3098862- ChEBI
CHEBI:50372- Nikkaji
- J1.976.932A
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 145 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 7
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 519
Experimental & physicochemical properties
Collision Cross Section172.7 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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