CHEBI:206999 - Leptosin I

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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 Leptosin I
ChEBI ID CHEBI:206999
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C32H32N6O7S4
Net Charge 0
Average Mass 740.880
Monoisotopic Mass 740.12153
InChI InChI=1S/C32H32N6O7S4/c1-14(2)31-27(44)38-24-29(16-10-6-8-12-18(16)34-24)22(32(38,26(43)36(31)4)47-49-48-46-31)45-30-21(41)28(29)15-9-5-7-11-17(15)33-23(28)37(30)20(40)19(13-39)35(3)25(30)42/h5-12,14,19,21-24,33-34,39,41H,13H2,1-4H3/t19-,21+,22+,23+,24-,28+,29-,30+,31+,32+/m0/s1
InChIKey PZFMMBJJDMZAIP-ZHAQRSJSSA-N
SMILES S1SS[C@]23N([C@@H]4NC=5C=CC=CC5[C@@]64[C@H]2O[C@@]78N(C(=O)[C@H](CO)N(C7=O)C)[C@@H]9[C@@]6(C%10=C(C=CC=C%10)N9)[C@H]8O)C([C@@](S1)(N(C)C3=O)C(C)C)=O
Metabolite of Species Details
Leptosphaeria (NCBI:txid5021) See: PubMed
ChEBI Ontology
Outgoing Leptosin I (CHEBI:206999) is a pyrroloindole (CHEBI:48133)
IUPAC Name
(1R,2R,4R,7S,10R,18S,19R,27S,30R,37R)-37-hydroxy-7-(hydroxymethyl)-6,36-dimethyl-30-propan-2-yl-3-oxa-31,32,33,34-tetrathia-6,9,11,26,28,36-hexazadecacyclo[28.4.2.14,18.01,28.02,19.04,9.010,18.012,17.019,27.020,25]heptatriaconta-12,14,16,20,22,24-hexaene-5,8,29,35-tetrone
Manual Xref Database
78436185 ChemSpider
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