Showing metabocard for tigecycline (MMDBc0056334)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 20:23:03 UTC
Update Date2022-12-15 22:52:22 UTC
Metabolite IDMMDBc0056334
Metabolite Identification
Common Nametigecycline
Descriptiontigecycline(1+) belongs to the class of organic compounds known as tetracyclines. These are polyketides having an octahydrotetracene-2-carboxamide skeleton, substituted with many hydroxy and other groups. Based on a literature review very few articles have been published on tigecycline(1+).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fed142ead20>


  Mrv1652306172222232D          

 45 48  0  0  1  0            999 V2000
    8.5737   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4467   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  2  0  0  0  0
 16 10  1  0  0  0  0
 16 13  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
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 23 18  1  0  0  0  0
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 25 18  2  0  0  0  0
 26 20  1  0  0  0  0
 27 20  1  0  0  0  0
 28  1  1  0  0  0  0
 28  2  1  0  0  0  0
 28  3  1  0  0  0  0
 29 14  1  0  0  0  0
 29 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30 27  2  0  0  0  0
 31 11  1  0  0  0  0
 31 28  1  0  0  0  0
 32 15  1  4  0  0  0
 32 17  2  0  0  0  0
 33  4  1  0  0  0  0
 33  5  1  0  0  0  0
 33 16  1  0  0  0  0
 34  6  1  0  0  0  0
 34  7  1  0  0  0  0
 21 34  1  1  0  0  0
 35 17  1  0  0  0  0
 36 22  1  0  0  0  0
 37 23  2  0  0  0  0
 38 24  1  0  0  0  0
 39 25  1  0  0  0  0
 40 26  2  0  0  0  0
 41 27  1  0  0  0  0
 29 42  1  1  0  0  0
 12 43  1  1  0  0  0
 14 44  1  1  0  0  0
 21 45  1  6  0  0  0
M  CHG  1  30   1
M  END
Download

3D MOL for #<Metabolite:0x00007fed142ead20>

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3D SDF for #<Metabolite:0x00007fed142ead20>

  Mrv1652306172222232D          

 45 48  0  0  1  0            999 V2000
    8.5737   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4467   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  2  0  0  0  0
 16 10  1  0  0  0  0
 16 13  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 22 19  2  0  0  0  0
 23 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  2  0  0  0  0
 24 21  1  0  0  0  0
 25 18  2  0  0  0  0
 26 20  1  0  0  0  0
 27 20  1  0  0  0  0
 28  1  1  0  0  0  0
 28  2  1  0  0  0  0
 28  3  1  0  0  0  0
 29 14  1  0  0  0  0
 29 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30 27  2  0  0  0  0
 31 11  1  0  0  0  0
 31 28  1  0  0  0  0
 32 15  1  4  0  0  0
 32 17  2  0  0  0  0
 33  4  1  0  0  0  0
 33  5  1  0  0  0  0
 33 16  1  0  0  0  0
 34  6  1  0  0  0  0
 34  7  1  0  0  0  0
 21 34  1  1  0  0  0
 35 17  1  0  0  0  0
 36 22  1  0  0  0  0
 37 23  2  0  0  0  0
 38 24  1  0  0  0  0
 39 25  1  0  0  0  0
 40 26  2  0  0  0  0
 41 27  1  0  0  0  0
 29 42  1  1  0  0  0
 12 43  1  1  0  0  0
 14 44  1  1  0  0  0
 21 45  1  6  0  0  0
M  CHG  1  30   1
M  END
> <DATABASE_ID>
MMDBc0056334

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]12CC3=C(C=C(N=C(O)CNC(C)(C)C)C(O)=C3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(O)=[NH2+])=C(O)[C@@]([H])(N(C)C)[C@]1([H])C2)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36,38-39,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/p+1/t12-,14-,21-,29-/m0/s1

> <INCHI_KEY>
FPZLLRFZJZRHSY-HJYUBDRYSA-O

> <FORMULA>
C29H40N5O8

> <MOLECULAR_WEIGHT>
586.665

> <EXACT_MASS>
586.287139688

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
62.07566757295524

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(4S,4aS,5aR,12aS)-9-{[2-(tert-butylamino)-1-hydroxyethylidene]amino}-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracen-2-yl](hydroxy)methylidene}azanium

> <JCHEM_LOGP>
-5.6412775768826835

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
1.5171277083003623

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.798846328902811

> <JCHEM_PKA_STRONGEST_BASIC>
13.896326420907561

> <JCHEM_POLAR_SURFACE_AREA>
211.97999999999996

> <JCHEM_REFRACTIVITY>
171.83480000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
{[(4S,4aS,5aR,12aS)-9-{[2-(tert-butylamino)-1-hydroxyethylidene]amino}-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-2-yl](hydroxy)methylidene}azanium

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fed142ead20>
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PDB for #<Metabolite:0x00007fed142ead20>
HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0      16.004  -6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.440  -4.056   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.900  -6.724   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      -1.334  -2.310   0.000  0.00  0.00           N+1
HETATM   31  N   UNK     0      13.337  -4.620   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0      12.003  -0.770   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0       9.336   3.850   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   35  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   43  H   UNK     0       4.001   0.770   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.000   3.080   0.000  0.00  0.00           H+0
CONECT    1   28                                                            
CONECT    2   28                                                            
CONECT    3   28                                                            
CONECT    4   33                                                            
CONECT    5   33                                                            
CONECT    6   34                                                            
CONECT    7   34                                                            
CONECT    8   12   13                                                       
CONECT    9   12   14                                                       
CONECT   10   15   16                                                       
CONECT   11   17   31                                                       
CONECT   12    8    9   18   43                                             
CONECT   13    8   16   19                                                  
CONECT   14    9   21   29   44                                             
CONECT   15   10   22   32                                                  
CONECT   16   10   13   33                                                  
CONECT   17   11   32   35                                                  
CONECT   18   12   23   25                                                  
CONECT   19   13   22   23                                                  
CONECT   20   24   26   27                                                  
CONECT   21   14   24   34   45                                             
CONECT   22   15   19   36                                                  
CONECT   23   18   19   37                                                  
CONECT   24   20   21   38                                                  
CONECT   25   18   29   39                                                  
CONECT   26   20   29   40                                                  
CONECT   27   20   30   41                                                  
CONECT   28    1    2    3   31                                             
CONECT   29   14   25   26   42                                             
CONECT   30   27                                                            
CONECT   31   11   28                                                       
CONECT   32   15   17                                                       
CONECT   33    4    5   16                                                  
CONECT   34    6    7   21                                                  
CONECT   35   17                                                            
CONECT   36   22                                                            
CONECT   37   23                                                            
CONECT   38   24                                                            
CONECT   39   25                                                            
CONECT   40   26                                                            
CONECT   41   27                                                            
CONECT   42   29                                                            
CONECT   43   12                                                            
CONECT   44   14                                                            
CONECT   45   21                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

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3D PDB for #<Metabolite:0x00007fed142ead20>
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SMILES for #<Metabolite:0x00007fed142ead20>
[H][C@@]12CC3=C(C=C(N=C(O)CNC(C)(C)C)C(O)=C3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(O)=[NH2+])=C(O)[C@@]([H])(N(C)C)[C@]1([H])C2)N(C)C
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INCHI for #<Metabolite:0x00007fed142ead20>
InChI=1S/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36,38-39,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/p+1/t12-,14-,21-,29-/m0/s1
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Synonyms
ValueSource
TigecyclineChEBI
Molecular FormulaC29H40N5O8
Average Mass586.665
Monoisotopic Mass586.287139688
IUPAC Name{[(4S,4aS,5aR,12aS)-9-{[2-(tert-butylamino)-1-hydroxyethylidene]amino}-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracen-2-yl](hydroxy)methylidene}azanium
Traditional Name{[(4S,4aS,5aR,12aS)-9-{[2-(tert-butylamino)-1-hydroxyethylidene]amino}-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-2-yl](hydroxy)methylidene}azanium
CAS Registry NumberNot Available
SMILES
[H][C@@]12CC3=C(C=C(N=C(O)CNC(C)(C)C)C(O)=C3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(O)=[NH2+])=C(O)[C@@]([H])(N(C)C)[C@]1([H])C2)N(C)C
InChI Identifier
InChI=1S/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36,38-39,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/p+1/t12-,14-,21-,29-/m0/s1
InChI KeyFPZLLRFZJZRHSY-HJYUBDRYSA-O