Showing metabocard for Bafilomycin C1 (MMDBc0015244)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 06:07:05 UTC
Update Date2022-08-31 06:38:55 UTC
Metabolite IDMMDBc0015244
Metabolite Identification
Common NameBafilomycin C1
DescriptionBafilomycin C1 belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Bafilomycin C1 is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb3b79aa90>


  Mrv1652305152108072D          

 58 59  0  0  0  0            999 V2000
    4.8923    4.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1778    3.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441    7.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1337    6.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7940    7.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4034    5.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7489    3.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2526    8.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    6.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5188    9.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0235    6.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363    8.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915    9.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2885    8.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1090    3.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6055    2.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6563    8.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371    5.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5571    4.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0344    5.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1778    3.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8874    8.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3123    5.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9886    7.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7076    5.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7489    3.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9704    7.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2186    6.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8590    8.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0388    5.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0344    4.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8235    2.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3199    3.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0066    6.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    6.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4633    4.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1580    7.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8077    5.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7489    5.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5380    3.0726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8235    1.8351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0344    2.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8191    6.5660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3132    7.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782    5.2677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2792    6.1796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5548    8.6557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4045    6.2604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3199    3.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1400    6.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4633    5.1351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    8.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4347    9.9711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6207    9.5635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6055    1.8351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4693    4.5892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4139    4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 16 15  2  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 22  3  1  0  0  0  0
 22 13  2  0  0  0  0
 22 17  1  0  0  0  0
 23  4  1  0  0  0  0
 23 18  2  0  0  0  0
 23 19  1  0  0  0  0
 24  5  1  0  0  0  0
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 25  6  1  0  0  0  0
 25 18  1  0  0  0  0
 26  7  1  0  0  0  0
 27  8  1  0  0  0  0
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 29 14  1  0  0  0  0
 30 19  2  0  0  0  0
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 31 26  1  0  0  0  0
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 34 24  1  0  0  0  0
 34 25  1  0  0  0  0
 35 27  1  0  0  0  0
 35 28  1  0  0  0  0
 36 21  1  0  0  0  0
 36 26  1  0  0  0  0
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 37 29  1  0  0  0  0
 38 30  1  0  0  0  0
 39 20  1  0  0  0  0
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 41 32  1  0  0  0  0
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 44 35  1  0  0  0  0
 45 38  2  0  0  0  0
 46 39  1  0  0  0  0
 47 10  1  0  0  0  0
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 48 11  1  0  0  0  0
 48 30  1  0  0  0  0
 49 31  1  0  0  0  0
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 50 37  1  0  0  0  0
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 54 14  1  0  0  0  0
 55 15  1  0  0  0  0
 56 16  1  0  0  0  0
 57 18  1  0  0  0  0
 58 19  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007fdb3b79aa90>

Download
3D SDF for #<Metabolite:0x00007fdb3b79aa90>

  Mrv1652305152108072D          

 58 59  0  0  0  0            999 V2000
    4.8923    4.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7489    3.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2526    8.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    6.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5188    9.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0235    6.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2885    8.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1090    3.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0344    5.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1778    3.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0066    6.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8077    5.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7489    5.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5380    3.0726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8235    1.8351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0344    2.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3132    7.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2792    6.1796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5548    8.6557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4045    6.2604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4693    4.5892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 16 15  2  0  0  0  0
 21  1  1  0  0  0  0
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 22  3  1  0  0  0  0
 22 13  2  0  0  0  0
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 23 19  1  0  0  0  0
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 25  6  1  0  0  0  0
 25 18  1  0  0  0  0
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 27  8  1  0  0  0  0
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 29 14  1  0  0  0  0
 30 19  2  0  0  0  0
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 33 16  1  0  0  0  0
 34 24  1  0  0  0  0
 34 25  1  0  0  0  0
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 35 28  1  0  0  0  0
 36 21  1  0  0  0  0
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 41 32  1  0  0  0  0
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 44 35  1  0  0  0  0
 45 38  2  0  0  0  0
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 47 10  1  0  0  0  0
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 48 30  1  0  0  0  0
 49 31  1  0  0  0  0
 49 33  1  0  0  0  0
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 52 12  1  0  0  0  0
 53 13  1  0  0  0  0
 54 14  1  0  0  0  0
 55 15  1  0  0  0  0
 56 16  1  0  0  0  0
 57 18  1  0  0  0  0
 58 19  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0015244

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(=C(\[H])C(=O)OC1CC(O)(OC(C(C)C)C1C)C(C)C(O)C(C)C1OC(=O)\C(OC)=C(/[H])\C(\C)=C([H])\C(C)C(O)C(C)C\C(C)=C(/[H])\C(\[H])=C([H])\C1OC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H60O12/c1-21(2)36-26(7)31(49-33(42)16-15-32(40)41)20-39(46,51-36)28(9)35(44)27(8)37-29(47-10)14-12-13-22(3)17-24(5)34(43)25(6)18-23(4)19-30(48-11)38(45)50-37/h12-16,18-19,21,24-29,31,34-37,43-44,46H,17,20H2,1-11H3,(H,40,41)/b14-12+,16-15+,22-13+,23-18+,30-19-

> <INCHI_KEY>
WUDBXVQNMOTFEE-FUGNQFJWSA-N

> <FORMULA>
C39H60O12

> <MOLECULAR_WEIGHT>
720.897

> <EXACT_MASS>
720.408477372

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
78.38653355697626

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-4-[(2-hydroxy-2-{3-hydroxy-4-[(4E,6E,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-5-methyl-6-(propan-2-yl)oxan-4-yl)oxy]-4-oxobut-2-enoic acid

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
5.938413049666665

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.688235748712135

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2176084544747052

> <JCHEM_PKA_STRONGEST_BASIC>
-0.734456827389011

> <JCHEM_POLAR_SURFACE_AREA>
178.27999999999994

> <JCHEM_REFRACTIVITY>
195.6430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-4-[(2-hydroxy-2-{3-hydroxy-4-[(4E,6E,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-6-isopropyl-5-methyloxan-4-yl)oxy]-4-oxobut-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb3b79aa90>
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PDB for #<Metabolite:0x00007fdb3b79aa90>
HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0       9.132   8.046   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.799   5.736   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.696  14.732   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.116  11.446   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.082  14.397   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.353  10.261   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.131   5.736   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.205  15.609   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.625  11.268   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.835  17.696   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.044  13.052   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.001  16.476   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.411  17.096   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.538  16.442   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.203   5.736   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.130   4.966   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.958  15.473   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.989   9.976   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.040   9.322   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.798   9.586   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.799   7.276   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.523  16.031   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.450   9.943   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.579  14.064   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.054  11.089   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.131   7.276   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.678  14.162   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.141  11.535   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.603  15.330   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.072  10.387   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.798   8.046   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.537   4.966   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.464   5.736   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.612  12.524   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.668  12.982   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.465   8.046   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.162  13.895   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.508  10.945   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.131  10.356   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.871   5.736   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -1.537   3.426   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       3.798   4.966   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -7.129  12.256   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       6.185  13.250   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       2.573   9.833   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       6.121  11.535   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       2.902  16.157   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -0.755  11.686   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       2.464   7.276   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       2.128  12.355   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       6.465   9.586   0.000  0.00  0.00           O+0
HETATM   52  H   UNK     0      -1.334  14.972   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.678  18.613   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.159  17.852   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.203   7.276   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.130   3.426   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.609   8.567   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.773   7.806   0.000  0.00  0.00           H+0
CONECT    1   21                                                            
CONECT    2   21                                                            
CONECT    3   22                                                            
CONECT    4   23                                                            
CONECT    5   24                                                            
CONECT    6   25                                                            
CONECT    7   26                                                            
CONECT    8   27                                                            
CONECT    9   28                                                            
CONECT   10   47                                                            
CONECT   11   48                                                            
CONECT   12   13   14   52                                                  
CONECT   13   12   22   53                                                  
CONECT   14   12   29   54                                                  
CONECT   15   16   32   55                                                  
CONECT   16   15   33   56                                                  
CONECT   17   22   24                                                       
CONECT   18   23   25   57                                                  
CONECT   19   23   30   58                                                  
CONECT   20   31   39                                                       
CONECT   21    1    2   36                                                  
CONECT   22    3   13   17                                                  
CONECT   23    4   18   19                                                  
CONECT   24    5   17   34                                                  
CONECT   25    6   18   34                                                  
CONECT   26    7   31   36                                                  
CONECT   27    8   35   37                                                  
CONECT   28    9   35   39                                                  
CONECT   29   14   37   47                                                  
CONECT   30   19   38   48                                                  
CONECT   31   20   26   49                                                  
CONECT   32   15   40   41                                                  
CONECT   33   16   42   49                                                  
CONECT   34   24   25   43                                                  
CONECT   35   27   28   44                                                  
CONECT   36   21   26   51                                                  
CONECT   37   27   29   50                                                  
CONECT   38   30   45   50                                                  
CONECT   39   20   28   46   51                                             
CONECT   40   32                                                            
CONECT   41   32                                                            
CONECT   42   33                                                            
CONECT   43   34                                                            
CONECT   44   35                                                            
CONECT   45   38                                                            
CONECT   46   39                                                            
CONECT   47   10   29                                                       
CONECT   48   11   30                                                       
CONECT   49   31   33                                                       
CONECT   50   37   38                                                       
CONECT   51   36   39                                                       
CONECT   52   12                                                            
CONECT   53   13                                                            
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   16                                                            
CONECT   57   18                                                            
CONECT   58   19                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  118    0
END

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3D PDB for #<Metabolite:0x00007fdb3b79aa90>
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SMILES for #<Metabolite:0x00007fdb3b79aa90>
[H]\C(=C(\[H])C(=O)OC1CC(O)(OC(C(C)C)C1C)C(C)C(O)C(C)C1OC(=O)\C(OC)=C(/[H])\C(\C)=C([H])\C(C)C(O)C(C)C\C(C)=C(/[H])\C(\[H])=C([H])\C1OC)C(O)=O
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INCHI for #<Metabolite:0x00007fdb3b79aa90>
InChI=1S/C39H60O12/c1-21(2)36-26(7)31(49-33(42)16-15-32(40)41)20-39(46,51-36)28(9)35(44)27(8)37-29(47-10)14-12-13-22(3)17-24(5)34(43)25(6)18-23(4)19-30(48-11)38(45)50-37/h12-16,18-19,21,24-29,31,34-37,43-44,46H,17,20H2,1-11H3,(H,40,41)/b14-12+,16-15+,22-13+,23-18+,30-19-
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Synonyms
ValueSource
Bafilomycin-C1MeSH
Molecular FormulaC39H60O12
Average Mass720.897
Monoisotopic Mass720.408477372
IUPAC Name(2E)-4-[(2-hydroxy-2-{3-hydroxy-4-[(4E,6E,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-5-methyl-6-(propan-2-yl)oxan-4-yl)oxy]-4-oxobut-2-enoic acid
Traditional Name(2E)-4-[(2-hydroxy-2-{3-hydroxy-4-[(4E,6E,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-6-isopropyl-5-methyloxan-4-yl)oxy]-4-oxobut-2-enoic acid
CAS Registry NumberNot Available
SMILES
[H]\C(=C(\[H])C(=O)OC1CC(O)(OC(C(C)C)C1C)C(C)C(O)C(C)C1OC(=O)\C(OC)=C(/[H])\C(\C)=C([H])\C(C)C(O)C(C)C\C(C)=C(/[H])\C(\[H])=C([H])\C1OC)C(O)=O
InChI Identifier
InChI=1S/C39H60O12/c1-21(2)36-26(7)31(49-33(42)16-15-32(40)41)20-39(46,51-36)28(9)35(44)27(8)37-29(47-10)14-12-13-22(3)17-24(5)34(43)25(6)18-23(4)19-30(48-11)38(45)50-37/h12-16,18-19,21,24-29,31,34-37,43-44,46H,17,20H2,1-11H3,(H,40,41)/b14-12+,16-15+,22-13+,23-18+,30-19-
InChI KeyWUDBXVQNMOTFEE-FUGNQFJWSA-N