CHEBI:181386 - 19-Chloroproansamitocin

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 19-Chloroproansamitocin
ChEBI ID CHEBI:181386
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C25H32ClNO6
Net Charge 0
Average Mass 477.980
Monoisotopic Mass 477.19182
InChI InChI=1S/C25H32ClNO6/c1-14-6-5-7-23(33-4)21(30)12-19(28)15(2)9-16(3)20(29)13-24(32)27-18-10-17(8-14)11-22(31)25(18)26/h5-7,9-11,15,19-20,23,28-29,31H,8,12-13H2,1-4H3,(H,27,32)/b7-5+,14-6+,16-9+/t15-,19-,20-,23+/m0/s1
InChIKey GJTIYVOPSZQHSS-SKFVYDBLSA-N
SMILES ClC1=C2NC(=O)C[C@H](O)C(=C[C@@H]([C@@H](O)CC(=O)[C@H](OC)C=CC=C(CC(=C2)C=C1O)C)C)C
ChEBI Ontology
Outgoing 19-Chloroproansamitocin (CHEBI:181386) is a azamacrocycle (CHEBI:52898)
19-Chloroproansamitocin (CHEBI:181386) is a keratan 6'-sulfate (CHEBI:18331)
IUPAC Name
(5S,6E,8S,9S,12R,13E,15E)-21-chloro-5,9,20-trihydroxy-12-methoxy-6,8,16-trimethyl-2-azabicyclo[16.3.1]docosa-1(21),6,13,15,18(22),19-hexaene-3,11-dione
Manual Xrefs Databases
30790879 ChemSpider
C20134 KEGG COMPOUND
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