Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA015917
PROPERTIES
| NPAID | NPA015917 |
|---|---|
| CLUSTER ID | 913 |
| NODE ID | 790 |
| NAME | 12′-sulfoxythiocoraline |
| FORMULA | C48H56N10O13S6 |
| MOLECULAR WEIGHT (Da) | 1173.4350 |
| ACCURATE MASS (Da) | 1172.2353 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Verrucosispora |
| ORIGIN SPECIES | sp. |
| InChIKey | XRYLVSUVRUMAJZ-YQSGVVGDSA-N |
| InChI | InChI=1S/C48H56N10O13S6/c1-55-31-22-75-76-23-32(46(68)58(4)34(24-77(6)71)48(70)74-20-30(42(64)50-17-37(55)61)54-44(66)40-36(60)16-26-12-8-10-14-28(26)52-40)56(2)38(62)18-49-41(63)29(19-73-47(69)33(21-72-5)57(3)45(31)67)53-43(65)39-35(59)15-25-11-7-9-13-27(25)51-39/h7-16,29-34,59-60H,17-24H2,1-6H3,(H,49,63)(H,50,64)(H,53,65)(H,54,66)/t29-,30-,31+,32+,33+,34+,77?/m1/s1 |
| SMILES | CN1[C@H]2CSSC[C@@H](C(=O)N([C@H](C(=O)SC[C@H](C(=O)NCC1=O)NC(=O)C3=NC4=CC=CC=C4C=C3O)CS(=O)C)C)N(C(=O)CNC(=O)[C@@H](CSC(=O)[C@@H](N(C2=O)C)CSC)NC(=O)C5=NC6=CC=CC=C6C=C5O)C |
ORIGINAL ISOLATION REFERENCE
| CITATION | Wyche, Thomas P.; Hou, Yanpeng; Braun, Doug; Cohen, Hannah C.; Xiong, May P.; Bugni, Tim S. First Natural Analogs of the Cytotoxic Thiodepsipeptide Thiocoraline A from a Marine Verrucosispora sp Journal of Organic Chemistry 2011 76 (16) 6542-6547. | ||
|---|---|---|---|
| DOI | 10.1021/jo200661n | PMID | 21736356 |
