CHEBI:225737 - Carbamidocyclophane D

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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 Carbamidocyclophane D
ChEBI ID CHEBI:225737
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C38H57ClN2O8
Net Charge 0
Average Mass 705.330
Monoisotopic Mass 704.38034
InChI InChI=1S/C38H57ClN2O8/c1-4-5-14-25-15-8-6-12-23(2)36(49-38(41)47)28-21-31(44)34(32(45)22-28)26(17-10-11-18-39)16-9-7-13-24(3)35(48-37(40)46)27-19-29(42)33(25)30(43)20-27/h19-26,35-36,42-45H,4-18H2,1-3H3,(H2,40,46)(H2,41,47)/t23-,24-,25?,26?,35+,36+/m0/s1
InChIKey YSZWKXRRCFZDNI-MJVHAFATSA-N
SMILES ClCCCCC1C2=C(O)C=C([C@H](OC(=O)N)[C@H](CCCCC(CCCC)C3=C(C=C([C@@H]([C@H](CCCC1)C)OC(=O)N)C=C3O)O)C)C=C2O
Metabolite of Species Details
Nostoc (NCBI:txid1177) See: PubMed
ChEBI Ontology
Outgoing Carbamidocyclophane D (CHEBI:225737) is a phenols (CHEBI:33853)
IUPAC Name
[(2R,3S,13R,14S)-8-butyl-13-carbamoyloxy-19-(4-chlorobutyl)-10,21,24,26-tetrahydroxy-3,14-dimethyl-2-tricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaenyl] carbamate
Manual Xref Database
17214518 ChemSpider
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