CHEBI:220507 - Pradimicin-T1

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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 Pradimicin-T1
ChEBI ID CHEBI:220507
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C42H45NO23
Net Charge 0
Average Mass 931.806
Monoisotopic Mass 931.23824
InChI InChI=1S/C42H45NO23/c1-10-3-16-24(32(55)21(10)39(60)43-7-20(47)48)23-14(29(52)37(16)65-42-36(59)38(26(49)11(2)63-42)66-41-35(58)31(54)19(46)9-62-41)6-15-25(33(23)56)28(51)13-4-12(5-17(44)22(13)27(15)50)64-40-34(57)30(53)18(45)8-61-40/h3-6,11,18-19,26,29-31,34-38,40-42,44-46,49,52-59H,7-9H2,1-2H3,(H,43,60)(H,47,48)/t11?,18?,19?,26?,29-,30?,31?,34?,35?,36?,37-,38?,40?,41?,42?/m0/s1
InChIKey GVEWVQWSVLNZPE-OWSWPROSSA-N
SMILES O=C1C2=C(O)C=3C4=C(O)C(=C(C)C=C4[C@H](OC5OC(C(O)C(C5O)OC6OCC(O)C(C6O)O)C)[C@H](C3C=C2C(=O)C7=C1C=C(OC8OCC(O)C(C8O)O)C=C7O)O)C(=O)NCC(=O)O
Metabolite of Species Details
Actinomyces (NCBI:txid1654) See: PubMed
ChEBI Ontology
Outgoing Pradimicin-T1 (CHEBI:220507) is a quinone (CHEBI:36141)
Pradimicin-T1 (CHEBI:220507) is a tetracenes (CHEBI:51270)
IUPAC Name
2-[[(5S,6S)-5-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-3-methyl-8,13-dioxo-11-(3,4,5-trihydroxyoxan-2-yl)oxy-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]acetic acid
Manual Xref Database
78445299 ChemSpider
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