CHEBI:208964 - 2-[(3S,6R,9S,12S,15R,18S,21S,25R)-21-(3-methoxy-3-oxopropyl)-6,15,18-tris(2-methylpropyl)-25-(9-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetic acid

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ChEBI Name 2-[(3S,6R,9S,12S,15R,18S,21S,25R)-21-(3-methoxy-3-oxopropyl)-6,15,18-tris(2-methylpropyl)-25-(9-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetic acid
ChEBI ID CHEBI:208964
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C53H93N7O13
Net Charge 0
Average Mass 1036.363
Monoisotopic Mass 1035.68314
InChI InChI=1S/C53H93N7O13/c1-14-35(12)21-19-17-15-16-18-20-22-36-28-42(61)54-37(23-24-44(64)72-13)47(65)55-38(25-30(2)3)48(66)56-39(26-31(4)5)50(68)59-45(33(8)9)52(70)58-41(29-43(62)63)49(67)57-40(27-32(6)7)51(69)60-46(34(10)11)53(71)73-36/h30-41,45-46H,14-29H2,1-13H3,(H,54,61)(H,55,65)(H,56,66)(H,57,67)(H,58,70)(H,59,68)(H,60,69)(H,62,63)/t35?,36-,37+,38+,39-,40-,41+,45+,46+/m1/s1
InChIKey KJNHTJYGRAVXDA-RSFFFRAASA-N
SMILES O=C1O[C@@H](CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](CC(C)C)C(N[C@H](C(N[C@H](C(N[C@@H](C(N[C@H]1C(C)C)=O)CC(C)C)=O)CC(=O)O)=O)C(C)C)=O)CC(C)C)CCC(=O)OC)CCCCCCCCC(CC)C
Metabolite of Species Details
Bacillusspecies (in: firmicutes) (NCBI:txid1409) See: PubMed
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 2-[(3S,6R,9S,12S,15R,18S,21S,25R)-21-(3-methoxy-3-oxopropyl)-6,15,18-tris(2-methylpropyl)-25-(9-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetic acid (CHEBI:208964) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
2-[(3S,6R,9S,12S,15R,18S,21S,25R)-21-(3-methoxy-3-oxopropyl)-6,15,18-tris(2-methylpropyl)-25-(9-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetic acid
Manual Xref Database
27023611 ChemSpider
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