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CHEBI:213278 - Portoamide A

ChEBI IDCHEBI:213278
ChEBI NamePortoamide A
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SubmitterMetaboLights
DownloadsMolfile
FormulaC74H109N13O22
Net Charge0
Average Mass1532.755
Monoisotopic Mass1531.78101
SMILESC/C=C1/NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)C(O)C(CC(CC(O)C(O)CC(C)C)OC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(C)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCc2ccc(OC)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIInChI=1S/C74H109N13O22/c1-10-40(5)61-69(102)81-52(38-88)66(99)77-48(11-2)65(98)83-62(41(6)89)70(103)79-50(27-22-43-20-25-46(108-9)26-21-43)72(105)86-31-12-15-53(86)67(100)80-51(35-47(36-58(93)57(92)33-39(3)4)109-74(107)56(84(8)42(7)90)34-44-18-23-45(91)24-19-44)63(96)71(104)78-49(28-29-59(75)94)64(97)76-37-60(95)85-30-14-17-55(85)73(106)87-32-13-16-54(87)68(101)82-61/h11,18-21,23-26,39-41,47,49-58,61-63,88-89,91-93,96H,10,12-17,22,27-38H2,1-9H3,(H2,75,94)(H,76,97)(H,77,99)(H,78,104)(H,79,103)(H,80,100)(H,81,102)(H,82,101)(H,83,98)/b48-11+/t40-,41+,47?,49+,50+,51?,52-,53-,54-,55-,56-,57?,58?,61+,62-,63?/m0/s1
InChIKeyIURIYLBJXOYFRR-CFLUNQOMSA-N
Species of MetaboliteComponentSourceComments
Oscillatoria (ncbitaxon:1158) - PubMed (20534563)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Portoamide A (CHEBI:213278) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
[1-[(3S,12R,19S,25R,28S,31E,34S,37R,40S)-12-(3-amino-3-oxopropyl)-37-[(2S)-butan-2-yl]-31-ethylidene-15-hydroxy-28-[(1R)-1-hydroxyethyl]-34-(hydroxymethyl)-25-[2-(4-methoxyphenyl)ethyl]-2,8,11,14,18,24,27,30,33,36,39-undecaoxo-1,7,10,13,17,23,26,29,32,35,38-undecazatetracyclo[38.3.0.03,7.019,23]tritetracontan-16-yl]-4,5-dihydroxy-7-methyloctan-2-yl] (2S)-2-[acetyl(methyl)amino]-3-(4-hydroxyphenyl)propanoate