Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA015876
PROPERTIES
| NPAID | NPA015876 |
|---|---|
| CLUSTER ID | 613 |
| NODE ID | 546 |
| NAME | Symplocin A |
| FORMULA | C56H86N8O14 |
| MOLECULAR WEIGHT (Da) | 1095.3460 |
| ACCURATE MASS (Da) | 1094.6263 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Symploca |
| ORIGIN SPECIES | sp. |
| InChIKey | NDLHEZRABDBDPY-FIRRMTBQSA-N |
| InChI | InChI=1S/C56H86N8O14/c1-13-35(8)48(62(9)10)56(76)78-49(34(6)7)53(73)59-40(27-37-21-23-38(66)24-22-37)50(70)60-41(31-65)51(71)58-39(26-32(2)3)44(67)29-45(68)61-47(33(4)5)52(72)57-30-46(69)63(11)43(28-36-18-15-14-16-19-36)54(74)64-25-17-20-42(64)55(75)77-12/h14-16,18-19,21-24,32-35,39-44,47-49,65-67H,13,17,20,25-31H2,1-12H3,(H,57,72)(H,58,71)(H,59,73)(H,60,70)(H,61,68)/t35-,39-,40-,41-,42-,43+,44-,47-,48-,49+/m0/s1 |
| SMILES | CC[C@H](C)[C@@H](C(=O)O[C@@H](C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@H](C(=O)NCC(=O)N(C)[C@H](CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)OC)C(C)C)C(C)C)N(C)C |
ORIGINAL ISOLATION REFERENCE
| CITATION | Molinski, Tadeusz F.; Reynolds, Kirk A.; Morinaka, Brandon I. Symplocin A, a linear peptide from the Bahamian cyanobacterium Symploca sp. configurational analysis of N, N -dimethylamino acids by chiral-phase HPLC of naphthacyl esters Journal of Natural Products 2012 75 (3) 425-431. | ||
|---|---|---|---|
| DOI | 10.1021/np200861n | PMID | 22360587 |
REVISIONS
| VERSION | SMILES | CITATION | ||
|---|---|---|---|---|
| Original Isolation | CC[C@@H](C)[C@H](C(=O)O[C@H](C(C)C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)[C@@H](CC(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N(C)[C@H](CC2=CC=CC=C2)C(=O)N3CCC[C@H]3C(=O)OC)O)N(C)C | Molinski, Tadeusz F.; Reynolds, Kirk A.; Morinaka, Brandon I. Symplocin A, a linear peptide from the Bahamian cyanobacterium Symploca sp. configurational analysis of N, N -dimethylamino acids by chiral-phase HPLC of naphthacyl esters Journal of Natural Products 2012 75 (3) 425-431. DOI: 10.1021/np200861n PMID: 22360587 | ||
| 2 | CC[C@H](C)[C@@H](C(=O)O[C@@H](C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@H](C(=O)NCC(=O)N(C)[C@H](CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)OC)C(C)C)C(C)C)N(C)C | Shao, Lu-Ping; Si, Chang-Mei; Mao, Zhuo-Ya; Zhou, Wen; Molinski, Tadeusz F.; Wei, Bang-Guo; Lin, Guo-Qiang Synthesis and structure revision of symplocin A. Organic Chemistry Frontiers None 4 (6) 995-1004. DOI: 10.1039/c7qo00052a | ||
