Compounds
| ID | Spectrum Quality | Annotated Name |
|---|---|---|
| CCMSLIB00000577846 | Gold | 3 |
COMPOUND NPA008289
PROPERTIES
| NPAID | NPA008289 |
|---|---|
| CLUSTER ID | 26 |
| NODE ID | 25 |
| NAME | Symplostatin 2 |
| FORMULA | C52H74N8O13S |
| MOLECULAR WEIGHT (Da) | 1051.2740 |
| ACCURATE MASS (Da) | 1050.5096 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Symploca |
| ORIGIN SPECIES | hydnoides |
| InChIKey | ZXPCHASEFBWLAG-JXZMSGGVSA-N |
| InChI | InChI=1S/C52H74N8O13S/c1-10-16-40(62)56-43(30(6)11-2)48(67)54-36(25-26-74(9)72)46(65)58-44-31(7)73-52(71)42(29(4)5)57-47(66)38(27-33-19-21-34(61)22-20-33)59(8)51(70)39(28-32-17-14-13-15-18-32)60-41(63)24-23-37(50(60)69)55-45(64)35(12-3)53-49(44)68/h12-15,17-22,29-31,36-39,41-44,61,63H,10-11,16,23-28H2,1-9H3,(H,53,68)(H,54,67)(H,55,64)(H,56,62)(H,57,66)(H,58,65)/b35-12-/t30-,31?,36-,37-,38-,39-,41?,42-,43-,44?,74?/m0/s1 |
| SMILES | CCCC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCS(=O)C)C(=O)NC1C(OC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](N2C(CC[C@@H](C2=O)NC(=O)/C(=C/C)/NC1=O)O)CC3=CC=CC=C3)C)CC4=CC=C(C=C4)O)C(C)C)C |
ORIGINAL ISOLATION REFERENCE
| CITATION | Harrigan, G G; Luesch, H; Yoshida, W Y; Moore, R E; Nagle, D G; Paul, V J Symplostatin 2: a dolastatin 13 analogue from the marine cyanobacterium Symploca hydnoides Journal of Natural Products 1999 62 (4) 655-658. | ||
|---|---|---|---|
| DOI | 10.1021/np980553b | PMID | 10217737 |
