EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:221184 - Microviridin J

ChEBI IDCHEBI:221184
ChEBI NameMicroviridin J
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC80H105N19O22
Net Charge0
Average Mass1684.831
Monoisotopic Mass1683.76816
SMILESCCC(C)C(NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)NC(CCCNC(=N)N)C(=O)N[C@H]2CCCCNC(=O)CC[C@@H](C(=O)N[C@@H](Cc3cc4ccccc4n3)C(=O)O)NC(=O)[C@H]3CCC(=O)OC[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccc(O)cc4)NC2=O)C(=O)NC(CC(=O)O[C@@H]1C)C(=O)N[C@@H](Cc1cnc2ccccc12)C(=O)N3
InChIInChI=1S/C80H105N19O22/c1-5-40(2)65(86-42(4)101)76(115)96-59(38-100)73(112)98-66-41(3)121-64(105)36-56-72(111)92-55(34-45-37-85-50-17-9-7-15-48(45)50)71(110)90-54-26-28-63(104)120-39-60(74(113)93-56)97-75(114)61-20-13-31-99(61)78(117)57(32-43-21-23-47(102)24-22-43)94-68(107)51(88-67(106)52(91-77(66)116)19-12-30-84-80(81)82)18-10-11-29-83-62(103)27-25-53(89-69(54)108)70(109)95-58(79(118)119)35-46-33-44-14-6-8-16-49(44)87-46/h6-9,14-17,21-24,33,37,40-41,51-61,65-66,85,87,100,102H,5,10-13,18-20,25-32,34-36,38-39H2,1-4H3,(H,83,103)(H,86,101)(H,88,106)(H,89,108)(H,90,110)(H,91,116)(H,92,111)(H,93,113)(H,94,107)(H,95,109)(H,96,115)(H,97,114)(H,98,112)(H,118,119)(H4,81,82,84)/t40?,41-,51+,52?,53+,54-,55+,56?,57+,58+,59+,60+,61+,65?,66-/m1/s1
InChIKeyUJWZCJCSZSBGRS-DCVOKETJSA-N
Species of MetaboliteComponentSourceComments
Microcystis (ncbitaxon:1125) - PubMed (12956505)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Microviridin J (CHEBI:221184) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(2S)-2-[[(1S,4S,10S,13S,19R,22S,29R,30R,44S)-30-[[(2S)-2-[(2-acetamido-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-33-(3-carbamimidamidopropyl)-4-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-29-methyl-2,5,11,16,21,24,27,31,34,41,46,48-dodecaoxo-15,28-dioxa-3,6,12,20,23,32,35,40,45,47-decazatetracyclo[17.16.11.213,25.06,10]octatetracontane-44-carbonyl]amino]-3-(1H-indol-2-yl)propanoic acid