CHEBI:222164 - Locillomycin C

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 Locillomycin C
ChEBI ID CHEBI:222164
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C54H83N11O18
Net Charge 0
Average Mass 1174.317
Monoisotopic Mass 1173.59175
InChI InChI=1S/C54H83N11O18/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-41(69)64-47-31(4)83-54(82)46(30(2)3)65-52(80)35(24-32-18-20-33(66)21-19-32)59-42(70)28-57-49(77)38(27-45(74)75)63-51(79)36(25-40(56)68)60-43(71)29-58-48(76)37(26-44(72)73)62-50(78)34(61-53(47)81)22-23-39(55)67/h18-21,30-31,34-38,46-47,66H,5-17,22-29H2,1-4H3,(H2,55,67)(H2,56,68)(H,57,77)(H,58,76)(H,59,70)(H,60,71)(H,61,81)(H,62,78)(H,63,79)(H,64,69)(H,65,80)(H,72,73)(H,74,75)/t31?,34-,35+,36+,37+,38+,46+,47+/m1/s1
InChIKey RTROBJGJIRFPPO-FICQDJQNSA-N
SMILES O=C1OC([C@H](NC(=O)CCCCCCCCCCCCCC)C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(N[C@H](C(NCC(N[C@H](C(N[C@H]1C(C)C)=O)CC2=CC=C(O)C=C2)=O)=O)CC(=O)O)=O)CC(=O)N)CC(=O)O)CCC(=O)N)C
Metabolite of Species Details
Bacillus (NCBI:txid1386) 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 Locillomycin C (CHEBI:222164) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
2-[(3S,6S,12S,15S,21S,24R,27S)-15-(2-amino-2-oxoethyl)-24-(3-amino-3-oxopropyl)-12-(carboxymethyl)-6-[(4-hydroxyphenyl)methyl]-28-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-27-(pentadecanoylamino)-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-21-yl]acetic acid