Basic information
- CAS
3484-46-6- Standard SMILES
C=C(C)C1(O)[C@H]2OC(=O)[C@@H]1[C@]1(O)[C@H]3O[C@H]3[C@]3(CO3)[C@]1(C)[C@@H]2O- InChIKey
DWCJGLPGZULWPZ-GEETXFABSA-N- Molecular formula
- C15H18O7
- Average molar mass
- 310.3 g/mol
- Monoisotopic mass
- 310.10525291
Overview
Mellitoxin is a gamma-lactone.
Names & identifiers
- Preferred name
- Mellitoxin
- IUPAC
- (1S,2R,3S,5R,6R,7R,8S,9S)-2,8,12-trihydroxy-7-methyl-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxirane]-11-one
Names & synonyms
MellitoxinUNII-6Y532H6TUO(1S,2R,3S,5R,6R,7R,8S,9S)-2,8,12-trihydroxy-7-methyl-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxirane]-11-oneCHEBI:6737SCHEMBL29402481C09502Spiro(2,5-methano-7H-oxireno(3,4)cyclopent(1,2-d)oxepin-7,2'-oxiran)-3(2H)-one, hexahydro-1b,6,8-trihydroxy-6a-methyl-8-(1-methylethenyl)-, (1aS-(1aalpha,1bbeta,2beta,5beta,6alpha,6abeta,7beta,7aalpha,8R*))-
Database identifiers
- CAS
3484-46-6- PubChem CID
- 442276
- ChEBI
CHEBI:6737
Properties
Computed structural properties
- XLogP
- -1.6
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 1
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 648
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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