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CHEBI:222164 - Locillomycin C

ChEBI IDCHEBI:222164
ChEBI NameLocillomycin C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC54H83N11O18
Net Charge0
Average Mass1174.317
Monoisotopic Mass1173.59175
SMILESCCCCCCCCCCCCCCC(=O)N[C@@H]1C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)OC1C
InChIInChI=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
InChIKeyRTROBJGJIRFPPO-FICQDJQNSA-N
Species of MetaboliteComponentSourceComments
Bacillus (ncbitaxon:1386) - PubMed (26162886)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
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