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Jadomycin B

MNXM58507 is deprecated and here replaced by MNXM738469
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM738469 Image of MNXM738469
referencekeggC:C12395
formulaC30H31NO9
global charge0
mol weight549.576
InChIKeyBSBSCJRAEMDCHC-FTERDKBNSA-N
InChIInChI=1S/C30H31NO9/c1-5-13(3)24-30(37)40-29-16-9-12(2)10-17(32)21(16)23-25(31(24)29)28(36)22-15(27(23)35)7-6-8-19(22)39-20-11-18(33)26(34)14(4)38-20/h6-10,13-14,18,20,24,26,29,32-34H,5,11H2,1-4H3/t13-,14-,18+,20-,24-,26-,29-/m0/s1
SMILESCC[C@H](C)[C@H]1C(=O)O[C@H]2C3=C(C(O)=CC(C)=C3)C3=C(C(=O)C4=C(O[C@H]5C[C@@H](O)[C@@H](O)[C@H](C)O5)C=CC=C4C3=O)N12
MNX internals
InChI (mnx)InChI=1/C30H31NO9/c1-5-13(3)24-30(37)40-29-16-9-12(2)10-17(32)21(16)23-25(31(24)29)28(36)22-15(27(23)35)7-6-8-19(22)39-20-11-18(33)26(34)14(4)38-20/h6-10,13-14,18,20,24,26,29,32-34H,5,11H2,1-4H3/t13-,14-,18+,20-,24-,26-,29-/m0/s1 Image of MNXM738469
SMILES (mnx)[CH3:1][CH2:5][C@H:13]([CH3:3])[C@H:24]1[C:30](=[O:37])[O:40][C@H:29]2[C:16]3=[CH:9][C:12]([CH3:2])=[CH:10][C:17]([OH:32])=[C:21]3[C:23]3=[C:25]([C:28](=[O:36])[C:22]4=[C:15]([CH:7]=[CH:6][CH:8]=[C:19]4[O:39][C@H:20]4[CH2:11][C@@H:18]([OH:33])[C@@H:26]([OH:34])[C@H:14]([CH3:4])[O:38]4)[C:27]3=[O:35])[N:31]12
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)5
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

kegg.compound:C12395
keggC:C12395
BSBSCJRAEMDCHC-FTERDKBNSA-N 		Jadomycin B

metacyc.compound:CPD-12934
metacycM:CPD-12934
BSBSCJRAEMDCHC-FTERDKBNSA-N 		(3aS)-jadomycin B

seed.compound:cpd09148
seedM:cpd09148
BSBSCJRAEMDCHC-FTERDKBNSA-N 		Jadomycin B
jadomycin B

metacyc.compound:Kinamycins
metacycM:Kinamycins
BSBSCJRAEMDCHC-FTERDKBNSA-N 		a kinamycin

keggC:M_C12395
seedM:M_cpd09148 		secondary/obsolete/fantasy identifier