Showing metabocard for 11a-hydroxytigecycline (MMDBc0055155)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:44:56 UTC
Update Date2022-08-12 20:09:15 UTC
Metabolite IDMMDBc0055155
Metabolite Identification
Common Name11a-hydroxytigecycline
Description{[(4S,4aS,5aR,11aS,12aR)-9-{[2-(tert-butylamino)-1-hydroxyethylidene]amino}-4,7-bis(dimethylamino)-3,10,11a,12a-tetrahydroxy-1,11,12-trioxo-1,4,4a,5,5a,6,11,11a,12,12a-decahydrotetracen-2-yl](hydroxy)methylidene}azanium 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 {[(4S,4aS,5aR,11aS,12aR)-9-{[2-(tert-butylamino)-1-hydroxyethylidene]amino}-4,7-bis(dimethylamino)-3,10,11a,12a-tetrahydroxy-1,11,12-trioxo-1,4,4a,5,5a,6,11,11a,12,12a-decahydrotetracen-2-yl](hydroxy)methylidene}azanium.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb47109440>


  Mrv1652306172221442D          

 46 49  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
    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
   -0.0000    0.8250    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
    0.7145   -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
    2.1434   -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
    2.8579    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  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
   -0.7145    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
   -1.4289   -0.0000    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
    2.8579   -0.8250    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 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 21 18  2  0  0  0  0
 22 19  2  0  0  0  0
 22 20  1  0  0  0  0
 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25 19  1  0  0  0  0
 27  1  1  0  0  0  0
 27  2  1  0  0  0  0
 27  3  1  0  0  0  0
 28 12  1  0  0  0  0
 28 23  1  0  0  0  0
 28 26  1  0  0  0  0
 29 14  1  0  0  0  0
 29 24  1  0  0  0  0
 29 26  1  0  0  0  0
 30 25  2  0  0  0  0
 31 11  1  0  0  0  0
 31 27  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
 20 34  1  1  0  0  0
 35 17  1  0  0  0  0
 36 21  1  0  0  0  0
 37 22  1  0  0  0  0
 38 23  2  0  0  0  0
 39 24  2  0  0  0  0
 40 25  1  0  0  0  0
 41 26  2  0  0  0  0
 28 42  1  1  0  0  0
 29 43  1  1  0  0  0
 12 44  1  1  0  0  0
 14 45  1  1  0  0  0
 20 46  1  6  0  0  0
M  CHG  1  30   1
M  END
Download

3D MOL for #<Metabolite:0x00007fdb47109440>

Download
3D SDF for #<Metabolite:0x00007fdb47109440>

  Mrv1652306172221442D          

 46 49  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
    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
   -0.0000    0.8250    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
    0.7145   -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
    2.1434   -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
    2.8579    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  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
   -0.7145    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
   -1.4289   -0.0000    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
    2.8579   -0.8250    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 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 21 18  2  0  0  0  0
 22 19  2  0  0  0  0
 22 20  1  0  0  0  0
 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25 19  1  0  0  0  0
 27  1  1  0  0  0  0
 27  2  1  0  0  0  0
 27  3  1  0  0  0  0
 28 12  1  0  0  0  0
 28 23  1  0  0  0  0
 28 26  1  0  0  0  0
 29 14  1  0  0  0  0
 29 24  1  0  0  0  0
 29 26  1  0  0  0  0
 30 25  2  0  0  0  0
 31 11  1  0  0  0  0
 31 27  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
 20 34  1  1  0  0  0
 35 17  1  0  0  0  0
 36 21  1  0  0  0  0
 37 22  1  0  0  0  0
 38 23  2  0  0  0  0
 39 24  2  0  0  0  0
 40 25  1  0  0  0  0
 41 26  2  0  0  0  0
 28 42  1  1  0  0  0
 29 43  1  1  0  0  0
 12 44  1  1  0  0  0
 14 45  1  1  0  0  0
 20 46  1  6  0  0  0
M  CHG  1  30   1
M  END
> <DATABASE_ID>
MMDBc0055155

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]12CC3=C(C=C(N=C(O)CNC(C)(C)C)C(O)=C3C(=O)[C@]1(O)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/C29H39N5O9/c1-27(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-20(34(6)7)22(37)19(25(30)40)24(39)29(14,43)26(41)28(12,42)23(38)18(13)21(15)36/h10,12,14,20,31,36-37,42-43H,8-9,11H2,1-7H3,(H2,30,40)(H,32,35)/p+1/t12-,14-,20-,28-,29+/m0/s1

> <INCHI_KEY>
RKNGHEJZSVXSDR-GAABGNNBSA-O

> <FORMULA>
C29H40N5O9

> <MOLECULAR_WEIGHT>
602.664

> <EXACT_MASS>
602.282054308

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
62.64010473687626

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-5.63991541693168

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
1.4206762458851223

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.9002974762706764

> <JCHEM_PKA_STRONGEST_BASIC>
13.815270851425272

> <JCHEM_POLAR_SURFACE_AREA>
229.04999999999995

> <JCHEM_REFRACTIVITY>
171.13460000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb47109440>
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PDB for #<Metabolite:0x00007fdb47109440>
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       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.000   1.540   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335   0.000   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      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       5.335  -1.540   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   44  H   UNK     0       4.001   0.770   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.000   3.080   0.000  0.00  0.00           H+0
CONECT    1   27                                                            
CONECT    2   27                                                            
CONECT    3   27                                                            
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   28   44                                             
CONECT   13    8   16   18                                                  
CONECT   14    9   20   29   45                                             
CONECT   15   10   21   32                                                  
CONECT   16   10   13   33                                                  
CONECT   17   11   32   35                                                  
CONECT   18   13   21   23                                                  
CONECT   19   22   24   25                                                  
CONECT   20   14   22   34   46                                             
CONECT   21   15   18   36                                                  
CONECT   22   19   20   37                                                  
CONECT   23   18   28   38                                                  
CONECT   24   19   29   39                                                  
CONECT   25   19   30   40                                                  
CONECT   26   28   29   41                                                  
CONECT   27    1    2    3   31                                             
CONECT   28   12   23   26   42                                             
CONECT   29   14   24   26   43                                             
CONECT   30   25                                                            
CONECT   31   11   27                                                       
CONECT   32   15   17                                                       
CONECT   33    4    5   16                                                  
CONECT   34    6    7   20                                                  
CONECT   35   17                                                            
CONECT   36   21                                                            
CONECT   37   22                                                            
CONECT   38   23                                                            
CONECT   39   24                                                            
CONECT   40   25                                                            
CONECT   41   26                                                            
CONECT   42   28                                                            
CONECT   43   29                                                            
CONECT   44   12                                                            
CONECT   45   14                                                            
CONECT   46   20                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

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3D PDB for #<Metabolite:0x00007fdb47109440>
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SMILES for #<Metabolite:0x00007fdb47109440>
[H][C@@]12CC3=C(C=C(N=C(O)CNC(C)(C)C)C(O)=C3C(=O)[C@]1(O)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:0x00007fdb47109440>
InChI=1S/C29H39N5O9/c1-27(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-20(34(6)7)22(37)19(25(30)40)24(39)29(14,43)26(41)28(12,42)23(38)18(13)21(15)36/h10,12,14,20,31,36-37,42-43H,8-9,11H2,1-7H3,(H2,30,40)(H,32,35)/p+1/t12-,14-,20-,28-,29+/m0/s1
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SynonymsNot Available
Molecular FormulaC29H40N5O9
Average Mass602.664
Monoisotopic Mass602.282054308
IUPAC Name{[(4S,4aS,5aR,11aS,12aR)-9-{[2-(tert-butylamino)-1-hydroxyethylidene]amino}-4,7-bis(dimethylamino)-3,10,11a,12a-tetrahydroxy-1,11,12-trioxo-1,4,4a,5,5a,6,11,11a,12,12a-decahydrotetracen-2-yl](hydroxy)methylidene}azanium
Traditional Name{[(4S,4aS,5aR,11aS,12aR)-9-{[2-(tert-butylamino)-1-hydroxyethylidene]amino}-4,7-bis(dimethylamino)-3,10,11a,12a-tetrahydroxy-1,11,12-trioxo-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)[C@]1(O)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/C29H39N5O9/c1-27(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-20(34(6)7)22(37)19(25(30)40)24(39)29(14,43)26(41)28(12,42)23(38)18(13)21(15)36/h10,12,14,20,31,36-37,42-43H,8-9,11H2,1-7H3,(H2,30,40)(H,32,35)/p+1/t12-,14-,20-,28-,29+/m0/s1
InChI KeyRKNGHEJZSVXSDR-GAABGNNBSA-O