Compounds
| ID | Spectrum Quality | Annotated Name |
|---|---|---|
| CCMSLIB00000424924 | Bronze | Symplostatin |
| CCMSLIB00000577652 | Gold | 3 |
COMPOUND NPA005577
PROPERTIES
| NPAID | NPA005577 |
|---|---|
| CLUSTER ID | 2719 |
| NODE ID | 2101 |
| NAME | Symplostatin 1 |
| FORMULA | C43H70N6O6S |
| MOLECULAR WEIGHT (Da) | 799.1360 |
| ACCURATE MASS (Da) | 798.5078 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Symploca |
| ORIGIN SPECIES | hydnoides |
| InChIKey | OJSUENRPBJADBN-KJTFKGMVSA-N |
| InChI | InChI=1S/C43H70N6O6S/c1-13-28(5)37(48(10)43(53)36(27(3)4)46-41(52)38(47(8)9)29(6)14-2)34(54-11)26-35(50)49-23-18-21-33(49)39(55-12)30(7)40(51)45-32(42-44-22-24-56-42)25-31-19-16-15-17-20-31/h15-17,19-20,22,24,27-30,32-34,36-39H,13-14,18,21,23,25-26H2,1-12H3,(H,45,51)(H,46,52)/t28-,29-,30+,32-,33-,34+,36-,37-,38-,39+/m0/s1 |
| SMILES | CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C1=NC=CS1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C)C(C)C |
ORIGINAL ISOLATION REFERENCE
| CITATION | Harrigan, George G.; Luesch, Hendrik; Yoshida, Wesley Y.; Moore, Richard E.; Nagle, Dale G.; Paul, Valerie J.; Mooberry, Susan L.; Corbett, Thomas H.; Valeriote, Fred A. Symplostatin 1: A dolastatin 10 analogue from the marine cyanobacterium Symploca hydnoides Journal of Natural Products 1998 61 (9) 1075-1077. | ||
|---|---|---|---|
| DOI | 10.1021/np980321c | PMID | 9748368 |
REVISIONS
| VERSION | SMILES | CITATION | ||
|---|---|---|---|---|
| Original Isolation | CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C3=NC=CS3)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)CC)N(C)C | Harrigan, George G.; Luesch, Hendrik; Yoshida, Wesley Y.; Moore, Richard E.; Nagle, Dale G.; Paul, Valerie J.; Mooberry, Susan L.; Corbett, Thomas H.; Valeriote, Fred A. Symplostatin 1: A dolastatin 10 analogue from the marine cyanobacterium Symploca hydnoides Journal of Natural Products 1998 61 (9) 1075-1077. DOI: 10.1021/np980321c PMID: 9748368 | ||
| 2 | CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C1=NC=CS1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C)C(C)C | Luesch H; Moore RE; Paul VJ; Mooberry SL; Corbett TH Isolation of dolastatin 10 from the marine cyanobacterium Symploca species VP642 and total stereochemistry and biological evaluation of its analogue symplostatin 1. Journal of Natural Products 2001 64 (7) 907-910. DOI: 10.1021/np010049y PMID: 11473421 | ||
