Indospicine
Basic information
- CAS
16377-00-7- Standard SMILES
N=C(N)CCCC[C@H](N)C(=O)O- InChIKey
SILQDLDAWPQMEL-YFKPBYRVSA-N- Molecular formula
- C7H15N3O2
- Average molar mass
- 173.21 g/mol
- Monoisotopic mass
- 173.11642673
Overview
L-indospicine is an alpha-amino acid that is 2,7-diaminoheptanoic acid substituted by a imino group at position 7 (the 2S stereoisomer). It has a role as a hepatotoxic agent and a plant metabolite. It is a carboxamidine and a non-proteinogenic L-alpha-amino acid.
Names & identifiers
- Preferred name
- Indospicine
- IUPAC
- (2S)-2,7-diamino-7-iminoheptanoic acid
- English name
- indospicine
- Molecular formula
- C7H15N3O2
- Molecular weight
- 173.21
Names & synonyms
Indospicine16377-00-7(2S)-2,7-diamino-7-iminoheptanoic acid6-Amidino-2-aminohexanoic acidX29Q4D9671DTXSID70167659(2S)-2,7-diamino-7-imino-heptanoic acidRefChem:148235DTXCID2090150L-Indospicinel-6-amidinonorleucineAC1Q5QLR
Show more names
(S)-2,7-Diamino-7-iminoheptanoic acidHeptanoic acid, 2,7-diamino-7-imino-, (2S)-
AC1L335ZUNII-X29Q4D9671(2S)-2-amino-6-carbamimidoylhexanoic acidINDOSPICINE [MI]Heptanoic acid, 2,7-diamino-7-imino-, (S)-CHEBI:6253SCHEMBL1512880RAA37700
Database identifiers
- CAS
16377-00-7- PubChem CID
- 108010
- DTXSID
DTXSID70167659- ChEBI
CHEBI:6253- UNII
- X29Q4D9671
- Nikkaji
- J16.050D
Properties
Computed structural properties
- XLogP
- -3.2
- Topological polar surface area
- 113 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 170
Physicochemical properties
- Boiling point
- 350.1 · 350.1±52.0 °C(Predicted)
- Density
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- pka
- 2.52 · 2.52±0.24(Predicted)
- FDA UNII
- 29 Q4D9671 · X29Q4D9671
Chemistry & industry
Applications
UsesIndospicine combined with arginine deprivation triggers cancer cell death via caspase-dependent apoptosis.
Additional notes
DefinitionChEBI: An alpha-amino acid that is 2,7-diaminoheptanoic acid substituted by a imino group at position 7 (the 2S stereoisomer).
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Compound notes
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