Compounds
| ID | Spectrum Quality | Annotated Name |
|---|---|---|
| CCMSLIB00000577781 | Gold | 3 |
COMPOUND NPA016910
PROPERTIES
| NPAID | NPA016910 |
|---|---|
| CLUSTER ID | 26 |
| NODE ID | 25 |
| NAME | Verrucamide B |
| FORMULA | C67H112N14O18 |
| MOLECULAR WEIGHT (Da) | 1401.7130 |
| ACCURATE MASS (Da) | 1400.8279 |
| ORIGIN ORGANISM TYPE | Fungus |
| ORIGIN GENUS | Myrothecium |
| ORIGIN SPECIES | verrucaria |
| InChIKey | JZQBDJISEJPACT-VNNKLTEMSA-N |
| InChI | InChI=1S/C67H112N14O18/c1-22-38(12)52-67(99)78(18)45(32-83)62(94)79(19)53(37(10)11)59(91)70-43(31-82)57(89)73-50(35(6)7)64(96)77(17)44(28-42-26-24-23-25-27-42)58(90)69-30-46(86)71-48(33(2)3)65(97)80(20)54(40(14)84)61(93)75-51(36(8)9)66(98)81(21)55(41(15)85)60(92)74-49(34(4)5)63(95)76(16)39(13)56(88)68-29-47(87)72-52/h23-27,33-41,43-45,48-55,82-85H,22,28-32H2,1-21H3,(H,68,88)(H,69,90)(H,70,91)(H,71,86)(H,72,87)(H,73,89)(H,74,92)(H,75,93)/t38?,39-,40?,41?,43+,44-,45+,48+,49+,50+,51+,52+,53+,54+,55+/m1/s1 |
| SMILES | CCC(C)[C@H]1C(=O)N([C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@@H](C(=O)NCC(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@@H](C(=O)NCC(=O)N1)C)C)C(C)C)C(C)O)C)C(C)C)C(C)O)C)C(C)C)CC2=CC=CC=C2)C)C(C)C)CO)C(C)C)C)CO)C |
ORIGINAL ISOLATION REFERENCE
| CITATION | Zou, Xianwei; Niu, Shubin; Ren, Jinwei; Li, Erwei; Liu, Xingzhong; Che, Yongsheng Verrucamides A-D, antibacterial cyclopeptides from Myrothecium verrucaria Journal of Natural Products 2011 74 (5) 1111-1116. | ||
|---|---|---|---|
| DOI | 10.1021/np200050r | PMID | 21539317 |
