CHEBI:182606 - Cyclomarin A

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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 Cyclomarin A
ChEBI ID CHEBI:182606
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C56H82N8O11
Net Charge 0
Average Mass 1043.317
Monoisotopic Mass 1042.61031
InChI InChI=1S/C56H82N8O11/c1-30(2)24-34(8)44-52(70)60-45(47(66)38-27-64(56(10,11)42-29-75-42)39-23-19-18-22-37(38)39)55(73)63(13)41(26-33(7)28-65)50(68)57-35(9)49(67)61-46(48(74-14)36-20-16-15-17-21-36)53(71)58-43(32(5)6)54(72)62(12)40(25-31(3)4)51(69)59-44/h15-24,27,31-35,40-48,65-66H,25-26,28-29H2,1-14H3,(H,57,68)(H,58,71)(H,59,69)(H,60,70)(H,61,67)/t33-,34-,35+,40+,41+,42+,43+,44+,45+,46+,47-,48-/m1/s1
InChIKey WCNJVJCYRBJSLC-BCJYPDSRSA-N
SMILES O1[C@H](C(N2C=3C(C(=C2)[C@@H](O)[C@@]4(NC(=O)[C@@](NC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@@](NC(=O)[C@@H](NC(=O)[C@@H](N(C4=O)C)C[C@H](CO)C)C)([C@H](OC)C5=CC=CC=C5)[H])C(C)C)C)CC(C)C)([C@H](C)C=C(C)C)[H])[H])=CC=CC3)(C)C)C1
ChEBI Ontology
Outgoing Cyclomarin A (CHEBI:182606) is a azamacrocycle (CHEBI:52898)
Cyclomarin A (CHEBI:182606) is a keratan 6'-sulfate (CHEBI:18331)
IUPAC Name
(3S,6S,9S,12S,15S,18S,21S)-21-[(2R)-3-hydroxy-2-methylpropyl]-3-[(R)-hydroxy-[1-[2-[(2R)-oxiran-2-yl]propan-2-yl]indol-3-yl]methyl]-15-[(R)-methoxy(phenyl)methyl]-1,10,18-trimethyl-6-[(2R)-4-methylpent-3-en-2-yl]-9-(2-methylpropyl)-12-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone
Manual Xref Database
8947744 ChemSpider
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