CHEBI:202947 - Isopyoverdin

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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 Isopyoverdin
ChEBI ID CHEBI:202947
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C49H72N13O22
Net Charge +1
Average Mass 1195.183
Monoisotopic Mass 1194.49094
InChI InChI=1S/C49H71N13O22/c1-19(63)34(43(75)55-26-8-6-13-62(84)47(26)79)58-44(76)36(21(3)65)59-46(78)37(38(71)49(82)83)60-45(77)35(20(2)64)57-41(73)24(7-4-5-12-50)54-42(74)28(17-33(69)70)56-40(72)25-11-14-61-29-18-31(67)30(66)16-22(29)15-27(39(61)53-25)52-32(68)10-9-23(51)48(80)81/h15-16,18-21,23-26,28,34-38,63-65,71,84H,4-14,17,50-51H2,1-3H3,(H13,52,53,54,55,56,57,58,59,60,66,67,68,69,70,72,73,74,75,76,77,78,80,81,82,83)/p+1/t19?,20?,21?,23?,24?,25-,26?,28?,34?,35?,36?,37?,38?/m0/s1
InChIKey PZQCHSXMTTXPQG-SKBYGJNKSA-O
SMILES O=C1N(O)CCCC1NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)[C@H]2NC3=[N+](C=4C(=CC(O)=C(C4)O)C=C3NC(=O)CCC(N)C(=O)O)CC2)CC(=O)O)CCCCN)C(O)C)C(O)C(=O)O)C(O)C)C(O)C
Metabolite of Species Details
Pseudomonas putida (NCBI:txid303) See: DOI
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 Isopyoverdin (CHEBI:202947) is a oligopeptide (CHEBI:25676)
IUPAC Name
2-amino-5-[[(3S)-3-[[1-[[6-amino-1-[[1-[[1-carboxy-1-hydroxy-3-[[3-hydroxy-1-[[3-hydroxy-1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]amino]-5-oxopentanoic acid
Manual Xref Database
78443813 ChemSpider
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