Compounds
| ID | Spectrum Quality | Annotated Name |
|---|---|---|
| CCMSLIB00005467800 | Gold | 3 |
| CCMSLIB00005467801 | Gold | 3 |
| CCMSLIB00005467802 | Gold | 3 |
| CCMSLIB00005467803 | Gold | 3 |
COMPOUND NPA028587
PROPERTIES
| NPAID | NPA028587 |
|---|---|
| CLUSTER ID | 7432 |
| NODE ID | 5083 |
| NAME | Symplocolide A |
| FORMULA | C74H132O22 |
| MOLECULAR WEIGHT (Da) | 1373.8480 |
| ACCURATE MASS (Da) | 1372.9210 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Symploca |
| ORIGIN SPECIES | sp. |
| InChIKey | LVTYKMKIIOONPM-UHFFFAOYSA-N |
| InChI | InChI=1S/C74H132O22/c1-41(23-25-57-35-59(85-11)27-43(3)91-57)71(83)49(9)73-47(7)65(79)39-63(77)45(5)67(89-15)37-55-21-18-20-54(94-55)34-62(88-14)30-52(76)32-70(82)96-74(50(10)72(84)42(2)24-26-58-36-60(86-12)28-44(4)92-58)48(8)66(80)40-64(78)46(6)68(90-16)38-56-22-17-19-53(93-56)33-61(87-13)29-51(75)31-69(81)95-73/h17-20,41-68,71-80,83-84H,21-40H2,1-16H3 |
| SMILES | COC1CC(O)CC(=O)OC(C(C)C(O)C(C)CCC2CC(OC)CC(C)O2)C(C)C(O)CC(O)C(C)C(OC)CC2CC=CC(CC(OC)CC(O)CC(=O)OC(C(C)C(O)C(C)CCC3CC(OC)CC(C)O3)C(C)C(O)CC(O)C(C)C(OC)CC3CC=CC(C1)O3)O2 |
ORIGINAL ISOLATION REFERENCE
| CITATION | Reher, Raphael; Kim, Hyun Woo; Zhang, Chen; Mao, Huanru Henry; Wang, Mingxun; Nothias, Louis-Félix; Caraballo-Rodriguez, Andres Mauricio; Glukhov, Evgenia; Teke, Bahar; Leao, Tiago; Alexander, Kelsey L; Duggan, Brendan M; Van Everbroeck, Ezra L; Dorrestein, Pieter C; Cottrell, Garrison W; Gerwick, William H A Convolutional Neural Network-Based Approach for the Rapid Annotation of Molecularly Diverse Natural Products. Journal of the American Chemical Society 2020 142 (9) 4114-4120. | ||
|---|---|---|---|
| DOI | 10.1021/jacs.9b13786 | PMID | 32045230 |
