Deltorphin B

Properties Image MNX_ID MNXM49003 reference chebi:81498 formula C38H54N8O10 global charge 0 mol weight 782.896 InChIKey NUNBRHVOPFWRRG-RCEFDBTISA-N InChI InChI=1S/C38H54N8O10/c1-20(2)31(37(55)41-19-29(40)48)46-38(56)32(21(3)4)45-35(53)27(15-16-30(49)50)43-36(54)28(18-23-9-7-6-8-10-23)44-33(51)22(5)42-34(52)26(39)17-24-11-13-25(47)14-12-24/h6-14,20-22,26-28,31-32,47H,15-19,39H2,1-5H3,(H2,40,48)(H,41,55)(H,42,52)(H,43,54)(H,44,51)(H,45,53)(H,46,56)(H,49,50)/t22-,26+,27+,28+,31+,32+/m1/s1 SMILES CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C MNX internals InChI (mnx) InChI=1/C38H54N8O10/c1-20(2)31(37(55)41-19-29(40)48)46-38(56)32(21(3)4)45-35(53)27(15-16-30(49)50)43-36(54)28(18-23-9-7-6-8-10-23)44-33(51)22(5)42-34(52)26(39)17-24-11-13-25(47)14-12-24/h6-14,20-22,26-28,31-32,47H,15-19,39H2,1-5H3,(H2,40,48)(H,41,55)(H,42,52)(H,43,54)(H,44,51)(H,45,53)(H,46,56)(H,49,50)/t22-,26+,27+,28+,31+,32+/m1/s1 SMILES (mnx) [CH3:1][CH:20]([CH3:2])[C@@H:31]([C:37](=[N:41][CH2:19][C:29](=[NH:40])[OH:48])[OH:55])[N:46]=[C:38]([C@H:32]([CH:21]([CH3:3])[CH3:4])[N:45]=[C:35]([C@H:27]([CH2:15][CH2:16][C:30](=[O:49])[OH:50])[N:43]=[C:36]([C@H:28]([CH2:18][C:23]1=[CH:9][CH:7]=[CH:6][CH:8]=[CH:10]1)[N:44]=[C:33]([C@@H:22]([CH3:5])[N:42]=[C:34]([C@H:26]([CH2:17][C:24]1=[CH:12][CH:14]=[C:25]([OH:47])[CH:13]=[CH:11]1)[NH2:39])[OH:52])[OH:51])[OH:54])[OH:53])[OH:56]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 0 in models (compartimentalized) 0