Search MNXref
 Feedback

dolastatin 10

PropertiesImage
MNX_IDMNXM104679 Image of MNXM104679
referencechebi:67357
formulaC42H68N6O6S
global charge0
mol weight785.109
InChIKeyOFDNQWIFNXBECV-VFSYNPLYSA-N
InChIInChI=1S/C42H68N6O6S/c1-13-28(6)37(47(10)42(52)35(26(2)3)45-40(51)36(27(4)5)46(8)9)33(53-11)25-34(49)48-22-17-20-32(48)38(54-12)29(7)39(50)44-31(41-43-21-23-55-41)24-30-18-15-14-16-19-30/h14-16,18-19,21,23,26-29,31-33,35-38H,13,17,20,22,24-25H2,1-12H3,(H,44,50)(H,45,51)/t28-,29+,31-,32-,33+,35-,36-,37-,38+/m0/s1
SMILESCC[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(C)C)N(C)C)C(C)C
MNX internals
InChI (mnx)InChI=1/C42H68N6O6S/c1-13-28(6)37(47(10)42(52)35(26(2)3)45-40(51)36(27(4)5)46(8)9)33(53-11)25-34(49)48-22-17-20-32(48)38(54-12)29(7)39(50)44-31(41-43-21-23-55-41)24-30-18-15-14-16-19-30/h14-16,18-19,21,23,26-29,31-33,35-38H,13,17,20,22,24-25H2,1-12H3,(H,44,50)(H,45,51)/t28-,29+,31-,32-,33+,35-,36-,37-,38+/m0/s1 Image of MNXM104679
SMILES (mnx)[CH3:1][CH2:13][C@H:28]([CH3:6])[C@@H:37]([C@@H:33]([CH2:25][C:34]([N:48]1[CH2:22][CH2:17][CH2:20][C@H:32]1[C@@H:38]([C@@H:29]([CH3:7])[C:39](=[N:44][C@@H:31]([CH2:24][C:30]1=[CH:18][CH:15]=[CH:14][CH:16]=[CH:19]1)[C:41]1=[N:43][CH:21]=[CH:23][S:55]1)[OH:50])[O:54][CH3:12])=[O:49])[O:53][CH3:11])[N:47]([CH3:10])[C:42]([C@H:35]([CH:26]([CH3:2])[CH3:3])[N:45]=[C:40]([C@H:36]([CH:27]([CH3:4])[CH3:5])[N:46]([CH3:8])[CH3:9])[OH:51])=[O:52]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:67357
chebi:67357
OFDNQWIFNXBECV-VFSYNPLYSA-N 		dolastatin 10
DLS-10
N,N-dimethyl-L-valyl-N-[(3R,4S,5S)-3-methoxy-1-{(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-{[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino}propyl]pyrrolidin-1-yl}-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide
dolastatin-10

seed.compound:cpd08141
seedM:cpd08141
kegg.compound:C11280
keggC:C11280
OFDNQWIFNXBECV-UHFFFAOYSA-N
OFDNQWIFNXBECV-UHFFFAOYSA-O 		Dolastatin 10
hmdb:HMDB0244377
OFDNQWIFNXBECV-UHFFFAOYSA-N 		From Dolabella auricularia (sea hare)
2-(Dimethylamino)-N-[1-({3-methoxy-1-[2-(1-methoxy-2-methyl-2-{[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]-C-hydroxycarbonimidoyl}ethyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl}(methyl)carbamoyl)-2-methylpropyl]-3-methylbutanimidate
2-(dimethylamino)-N-[1-({3-methoxy-1-[2-(1-methoxy-2-methyl-2-{[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]carbamoyl}ethyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl}(methyl)carbamoyl)-2-methylpropyl]-3-methylbutanamide
Isodolastatin 10
deo-Dola 10
deo-Dolastatin 10

chebi:4684
keggC:M_C11280
seedM:M_cpd08141 		secondary/obsolete/fantasy identifier