Haematocin
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Formula: C24H26N2O6S2
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Molecular weight: 502.60
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Smiles: CC(=O)OC1C=CC=C2C1N3C(=O)C4(CC5=CC=CC(C5N4C(=O)C3(C2)SC)OC(=O)C)SC
Haematocin
Names
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Mycotoxin name: Haematocin
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First synonym: Haematocin
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Synonyms: Haematocin
Identifiers / External links
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CAS: 262425-39-8
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PubChem CID: 10744048
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ChemSpiderID: 8919379
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Chemical Entities of Biological Interest (CHEBI): CHEBI:214941
Structure
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Smiles: CC(=O)OC1C=CC=C2C1N3C(=O)C4(CC5=CC=CC(C5N4C(=O)C3(C2)SC)OC(=O)C)SC
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Isomeric smiles: CC(=O)O[C@H]1C=CC=C2[C@@H]1N3C(=O)[C@@]4(CC5=CC=C[C@@H]([C@H]5N4C(=O)[C@@]3(C2)SC)OC(=O)C)SC
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Inchi: InChI=1S/C24H26N2O6S2/c1-13(27)31-17-9-5-7-15-11-23(33-3)22(30)26-20-16(8-6-10-18(20)32-14(2)28)12-24(26,34-4)21(29)25(23)19(15)17/h5-10,17-20H,11-12H2,1-4H3/t17-,18-,19-,20-,23+,24+/m0/s1
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Inchikey: FPNHTLQJBSBNHG-KHTMQFLISA-N
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2D structure:
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3D structure:
Physico-chemical properties
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Formula: C24H26N2O6S2
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Molecular weight: 502.60
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Monoisotopic mass: 502.1232289
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Fungi
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Fungi id Species 666 Nectria haematococca Berk. et Br.(880701a-1)