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thiomarinol C

MNXM113520 is deprecated and replaced by MNXM1100906
PropertiesImage
MNX_IDMNXM1100906 Image of MNXM1100906
referencechebi:66222
formulaC30H44N2O8S2
global charge0
mol weight624.822
InChIKeyKYCIRSXXQPEBCI-UYGPANRWSA-N
InChIInChI=1S/C30H44N2O8S2/c1-18(14-23-28(37)27(36)21(16-40-23)11-9-10-19(2)20(3)33)15-25(35)39-13-8-6-4-5-7-12-24(34)32-26-29-22(17-41-42-29)31-30(26)38/h9-10,15,17,19-21,23,27-28,33,36-37H,4-8,11-14,16H2,1-3H3,(H,31,38)(H,32,34)/b10-9+,18-15+/t19-,20+,21+,23+,27-,28+/m1/s1
SMILESC/C(=C\C(=O)OCCCCCCCC(=O)NC1=C2SSC=C2NC1=O)C[C@@H]1OC[C@H](C/C=C/[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O
MNX internals
InChI (mnx)InChI=1/C30H44N2O8S2/c1-18(14-23-28(37)27(36)21(16-40-23)11-9-10-19(2)20(3)33)15-25(35)39-13-8-6-4-5-7-12-24(34)32-26-29-22(17-41-42-29)31-30(26)38/h9-10,15,17,19-21,23,27-28,33,36-37H,4-8,11-14,16H2,1-3H3,(H,31,38)(H,32,34)/b10-9+,18-15+/t19-,20+,21+,23+,27-,28+/m1/s1 Image of MNXM1100906
SMILES (mnx)[CH3:1]/[C:18]([CH2:14][C@H:23]1[C@H:28]([OH:37])[C@H:27]([OH:36])[C@@H:21]([CH2:11]/[CH:9]=[CH:10]/[C@@H:19]([CH3:2])[C@H:20]([CH3:3])[OH:33])[CH2:16][O:40]1)=[CH:15]\[C:25](=[O:35])[O:39][CH2:13][CH2:8][CH2:6][CH2:4][CH2:5][CH2:7][CH2:12][C:24](=[N:32][C:26]1=[C:29]2[C:22](=[CH:17][S:41][S:42]2)[N:31]=[C:30]1[OH:38])[OH:34]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)1
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:66222
chebi:66222
KYCIRSXXQPEBCI-UYGPANRWSA-N 		thiomarinol C
(5S)-1,5-anhydro-2-deoxy-2-[(2E,4R,5S)-5-hydroxy-4-methylhex-2-en-1-yl]-5-[(2E)-2-methyl-4-oxo-4-({8-oxo-8-[(5-oxo-4,5-dihydro[1,2]dithiolo[4,3-b]pyrrol-6-yl)amino]octyl}oxy)but-2-en-1-yl]-L-arabinitol
[8-oxo-8-[(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]octyl](2E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoate

metacyc.compound:CPD-17952
metacycM:CPD-17952
seed.compound:cpd35607
seedM:cpd35607
KYCIRSXXQPEBCI-UYGPANRWSA-N 		thiomarinol C

seedM:M_cpd35607 		secondary/obsolete/fantasy identifier