EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:221384 - KS-505a
| Formula | C61H88O17 |
| Net Charge | 0 |
| Average Mass | 1093.358 |
| Monoisotopic Mass | 1092.60215 |
| SMILES | COC(=O)CCC1(O)OC(=O)c2c1ccc1c2CC2[C@](CO)(CCC3[C@@]2(C)CCC2[C@]4(C)CCC5[C@]6(C)CCC7[C@@](C)(C(=O)O)C(OC8O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]8OC)C[C@@H](C)[C@]7(C)C6C[C@@H](C)[C@]5(C)C4CC[C@]32CO)O1 |
| InChI | InChI=1S/C61H88O17/c1-30-25-40-54(4,21-15-39-57(40,7)31(2)26-42(58(39,8)52(70)71)75-51-48(74-10)46(66)45(65)47(76-51)49(67)68)35-13-19-53(3)36(56(30,35)6)16-22-59(28-62)37(53)14-20-55(5)38(59)17-23-60(29-63)41(55)27-32-34(77-60)12-11-33-44(32)50(69)78-61(33,72)24-18-43(64)73-9/h11-12,30-31,35-42,45-48,51,62-63,65-66,72H,13-29H2,1-10H3,(H,67,68)(H,70,71)/t30-,31-,35?,36?,37?,38?,39?,40?,41?,42?,45+,46+,47+,48-,51?,53-,54+,55-,56+,57+,58-,59-,60-,61?/m1/s1 |
| InChIKey | DBIAGVXGCNWASW-JMNNKWMBSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Streptomyces (ncbitaxon:1883) | - | PubMed (1374373) |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| KS-505a (CHEBI:221384) is a triterpenoid (CHEBI:36615) |
| IUPAC Name |
|---|
| (2R,6S,10R,13R,14R,17R,18S,22R,26S,39R)-11-[(3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-32-hydroxy-22,26-bis(hydroxymethyl)-32-(3-methoxy-3-oxopropyl)-2,6,10,13,14,17,18,39-octamethyl-34-oxo-27,33-dioxadecacyclo[20.19.0.02,19.05,18.06,15.09,14.023,39.026,38.028,36.031,35]hentetraconta-28(36),29,31(35)-triene-10-carboxylic acid |