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CHEBI:198112 - 21978C1(D-Asn11)

ChEBI IDCHEBI:198112
ChEBI Name21978C1(D-Asn11)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC74H104N18O26
Net Charge0
Average Mass1661.746
Monoisotopic Mass1660.73692
SMILESCCC(C)CCCCCCC(=O)N[C@@H](Cc1cnc2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C(C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@H]1C
InChIInChI=1S/C74H104N18O26/c1-6-35(2)16-9-7-8-10-22-55(96)84-45(25-39-32-79-43-20-14-12-17-40(39)43)68(111)87-47(28-54(78)95)69(112)89-50(31-61(105)106)71(114)92-63-38(5)118-74(117)51(26-52(93)41-18-11-13-19-42(41)76)90-73(116)62(36(3)24-58(99)100)91-70(113)46(27-53(77)94)85-57(98)33-80-65(108)48(29-59(101)102)86-64(107)37(4)82-67(110)49(30-60(103)104)88-66(109)44(21-15-23-75)83-56(97)34-81-72(63)115/h11-14,17-20,32,35-38,44-51,62-63,79H,6-10,15-16,21-31,33-34,75-76H2,1-5H3,(H2,77,94)(H2,78,95)(H,80,108)(H,81,115)(H,82,110)(H,83,97)(H,84,96)(H,85,98)(H,86,107)(H,87,111)(H,88,109)(H,89,112)(H,90,116)(H,91,113)(H,92,114)(H,99,100)(H,101,102)(H,103,104)(H,105,106)/t35?,36?,37-,38+,44+,45+,46-,47-,48+,49+,50+,51+,62+,63+/m1/s1
InChIKeyYWQYYJJPLVGCSY-WPOLFSPWSA-N
Species of MetaboliteComponentSourceComments
Streptomyces filamentosus (ncbitaxon:67294) - PubMed (17284073)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
21978C1(D-Asn11) (CHEBI:198112) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(3S)-3-[[(2R)-4-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(8-methyldecanoylamino)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31S)-9-(2-amino-2-oxoethyl)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid
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