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actinorhodin

MNXM40192 is deprecated and here replaced by MNXM1371667
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1371667 Image of MNXM1371667
referencechebi:2448
formulaC32H26O14
global charge0
mol weight634.546
InChIKeyVTIKDEXOEJDMJP-WYUUTHIRSA-N
InChIInChI=1S/C32H26O14/c1-9-21-15(3-11(45-9)5-19(35)36)29(41)23-17(33)7-13(27(39)25(23)31(21)43)14-8-18(34)24-26(28(14)40)32(44)22-10(2)46-12(6-20(37)38)4-16(22)30(24)42/h7-12,33-34,39-40H,3-6H2,1-2H3,(H,35,36)(H,37,38)/t9-,10-,11+,12+/m1/s1
SMILESC[C@H]1O[C@H](CC(=O)O)CC2=C1C(=O)C1=C(C2=O)C(O)=CC(C2=C(O)C3=C(C(=O)C4=C(C3=O)[C@@H](C)O[C@H](CC(=O)O)C4)C(O)=C2)=C1O
MNX internals
InChI (mnx)InChI=1/C32H26O14/c1-9-21-15(3-11(45-9)5-19(35)36)29(41)23-17(33)7-13(27(39)25(23)31(21)43)14-8-18(34)24-26(28(14)40)32(44)22-10(2)46-12(6-20(37)38)4-16(22)30(24)42/h7-12,33-34,39-40H,3-6H2,1-2H3,(H,35,36)(H,37,38)/t9-,10-,11+,12+/m1/s1 Image of MNXM1371667
SMILES (mnx)[CH3:1][C@@H:9]1[C:21]2=[C:15]([CH2:3][C@@H:11]([CH2:5][C:19](=[O:35])[OH:36])[O:45]1)[C:29](=[O:41])[C:23]1=[C:17]([OH:33])[CH:7]=[C:13]([C:14]3=[CH:8][C:18]([OH:34])=[C:24]4[C:26](=[C:28]3[OH:40])[C:32](=[O:44])[C:22]3=[C:16]([CH2:4][C@@H:12]([CH2:6][C:20](=[O:37])[OH:38])[O:46][C@@H:10]3[CH3:2])[C:30]4=[O:42])[C:27]([OH:39])=[C:25]1[C:31]2=[O:43]
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

CHEBI:2448
chebi:2448
VTIKDEXOEJDMJP-WYUUTHIRSA-N 		actinorhodin
2,2'-[(1R,1'R,3S,3'S)-6,6',9,9'-tetrahydroxy-1,1'-dimethyl-5,5',10,10'-tetraoxo-3,3',4,4',5,5',10,10'-octahydro-1H,1'H-[8,8'-bibenzo[g]isochromene]-3,3'-diyl]diacetic acid
2,2'-[(1R,1'R,3S,3'S)-6,6',9,9'-tetrahydroxy-1,1'-dimethyl-5,5',10,10'-tetraoxo-3,3',4,4',5,5',10,10'-octahydro-1H,1'H-[8,8'-binaphtho[2,3-c]pyran]-3,3'-diyl]diacetic acid
Actinorhodin
Actinorhodine

kegg.compound:C06691
keggC:C06691
VTIKDEXOEJDMJP-WYUUTHIRSA-N 		Actinorhodin
Actinorhodine

seed.compound:cpd04092
seedM:cpd04092
VTIKDEXOEJDMJP-WYUUTHIRSA-L 		Actinorhodin
Actinorhodine
actinorhodin

metacyc.compound:CPD1A0-6123
metacycM:CPD1A0-6123
VTIKDEXOEJDMJP-WYUUTHIRSA-N 		actinorhodin

CHEBI:91020
chebi:91020
VTIKDEXOEJDMJP-WYUUTHIRSA-N 		actinorhodin
2,2'-[(1R,1'R,3S,3'S)-5,5',10-trihydroxy-1,1'-dimethyl-10'-oxido-6,6',9,9'-tetraoxo[3,3',4,4',6,6',9,9'-octahydro-1H,1'H-8,8'-binaphtho[2,3-c]pyran]-3,3'-diyl]diacetate
actinorhodin(3-)

keggC:M_C06691
seedM:M_cpd04092 		secondary/obsolete/fantasy identifier