Showing metabocard for 7-O-methyl-5′-hydroxy-3′-heptenoate-macrolactin (MMDBc0016853)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 07:23:23 UTC
Update Date2022-08-31 06:41:35 UTC
Metabolite IDMMDBc0016853
Metabolite Identification
Common Name7-O-methyl-5′-hydroxy-3′-heptenoate-macrolactin
Description7-O-methyl-5'-hydroxy-3'-heptenoate-macrolactin 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. Based on a literature review very few articles have been published on 7-O-methyl-5'-hydroxy-3'-heptenoate-macrolactin.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecfc3896e0>


  Mrv1652305152109232D          

 57 57  0  0  1  0            999 V2000
   -1.0326   -6.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332    4.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0326   -5.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8701    1.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3679    2.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1858    1.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3153   -2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806    1.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7134    3.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332   -2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5531   -2.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1883    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3964    1.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3964   -3.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9512    3.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1858   -0.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9512   -2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3181   -4.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986   -1.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806   -0.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986    2.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3964   -2.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3679   -1.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332    3.5728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3181   -4.8801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8701   -1.1676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7134   -2.3244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3964   -1.1676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5531    3.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3181   -2.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3964   -5.2926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5846   -1.5801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1259   -3.0389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1406    3.8639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0326   -2.8176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3153    3.4651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3181   -1.5801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0038    1.3381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1018   -3.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7373    1.3381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2532    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0133    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3181    2.4051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8640   -4.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0326   -3.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
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 16  9  1  0  0  0  0
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 39  4  1  0  0  0  0
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 41  7  1  0  0  0  0
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 43 10  1  0  0  0  0
 44 11  1  0  0  0  0
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 27 55  1  1  0  0  0
 28 56  1  6  0  0  0
 29 57  1  6  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007fecfc3896e0>

Download
3D SDF for #<Metabolite:0x00007fecfc3896e0>

  Mrv1652305152109232D          

 57 57  0  0  1  0            999 V2000
   -1.0326   -6.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332    4.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1858    1.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3153   -2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806    1.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0782    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5531   -2.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3181   -2.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5846   -1.5801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3153    3.4651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3181   -1.5801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5846    2.4051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0038    1.3381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1018   -3.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7373    1.3381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2532    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332   -3.5728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1406   -3.0389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0133    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3181    2.4051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8640   -4.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1108   -0.7551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 14  8  1  0  0  0  0
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 26  3  1  0  0  0  0
 26 19  1  0  0  0  0
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 27 24  1  0  0  0  0
 28 18  1  0  0  0  0
 28 24  1  0  0  0  0
 29 20  1  0  0  0  0
 29 21  1  0  0  0  0
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 31 23  1  0  0  0  0
 26 32  1  6  0  0  0
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 35 30  2  0  0  0  0
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 37 25  1  0  0  0  0
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 29 38  1  6  0  0  0
 38 31  1  0  0  0  0
 39  4  1  0  0  0  0
 40  6  1  0  0  0  0
 41  7  1  0  0  0  0
 42  8  1  0  0  0  0
 43 10  1  0  0  0  0
 44 11  1  0  0  0  0
 45 12  1  0  0  0  0
 46 13  1  0  0  0  0
 47 14  1  0  0  0  0
 48 15  1  0  0  0  0
 49 17  1  0  0  0  0
 50 19  1  0  0  0  0
 20 51  1  4  0  0  0
 52 22  1  0  0  0  0
 25 53  1  1  0  0  0
 26 54  1  6  0  0  0
 27 55  1  1  0  0  0
 28 56  1  6  0  0  0
 29 57  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0016853

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CC(=O)O[C@@]1([H])C\C([H])=C(/[H])\C(\[H])=C([H])/C(=O)O[C@]([H])(C)CCC\C([H])=C(\[H])/C(/[H])=C([H])/[C@]([H])(O)C[C@@]([H])(O)C\C([H])=C([H])/C([H])=C1[H])=C(\[H])[C@@]([H])(O)CC

> <INCHI_IDENTIFIER>
InChI=1S/C31H44O7/c1-3-26(32)19-15-23-31(36)38-29-20-12-7-11-18-28(34)24-27(33)17-10-6-4-5-9-16-25(2)37-30(35)22-14-8-13-21-29/h4,6-8,10-15,17,19-20,22,25-29,32-34H,3,5,9,16,18,21,23-24H2,1-2H3/b6-4-,11-7-,13-8+,17-10+,19-15+,20-12?,22-14-/t25-,26+,27+,28+,29-/m1/s1

> <INCHI_KEY>
RQEZKSDDHWVGHW-ANKYFMHJSA-N

> <FORMULA>
C31H44O7

> <MOLECULAR_WEIGHT>
528.686

> <EXACT_MASS>
528.308703757

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
59.46611009836711

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z,5E,8S,11Z,14S,16R,17E,19Z,24R)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl (3E,5S)-5-hydroxyhept-3-enoate

> <ALOGPS_LOGP>
4.75

> <JCHEM_LOGP>
4.840548031666666

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.386664363301396

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.629219062819349

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6776722487309499

> <JCHEM_POLAR_SURFACE_AREA>
113.28999999999999

> <JCHEM_REFRACTIVITY>
158.29360000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z,5E,8S,11Z,14S,16R,17E,19Z,24R)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl (3E,5S)-5-hydroxyhept-3-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fecfc3896e0>
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PDB for #<Metabolite:0x00007fecfc3896e0>
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      -1.927 -11.420   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.849   8.209   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.927  -9.880   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.958   3.720   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.020   4.941   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.547   2.297   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.322  -4.928   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.151   2.297   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.798   5.879   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.346   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.849  -5.129   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.899  -4.339   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.352   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.740   3.720   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.740  -6.800   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.376   6.468   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.547  -0.757   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.376  -4.928   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.594  -7.570   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.677  -3.401   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.151  -0.757   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.677   4.941   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.740  -5.260   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.020  -3.401   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.849   6.669   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.594  -9.110   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.958  -2.180   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.798  -4.339   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.740  -2.180   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.899   5.879   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.594  -4.490   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.740  -9.880   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      12.291  -2.950   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       9.568  -5.673   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.129   7.213   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -1.927  -5.260   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       4.322   6.468   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -0.594  -2.950   0.000  0.00  0.00           O+0
HETATM   39  H   UNK     0      12.291   4.490   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      13.074   2.498   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.923  -6.416   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.376   2.498   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0       9.806   0.770   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.849  -6.669   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.129  -5.673   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.892   0.770   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.594   4.490   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.613  -8.068   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0      13.074  -0.958   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.927  -6.800   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.588  -4.490   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.588   6.030   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.849   5.129   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.927  -8.340   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0       9.624  -1.410   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0       8.028  -3.005   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.074  -1.410   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2   25                                                            
CONECT    3    1   26                                                       
CONECT    4    5    6   39                                                  
CONECT    5    4    9                                                       
CONECT    6    4   10   40                                                  
CONECT    7   11   12   41                                                  
CONECT    8   13   14   42                                                  
CONECT    9    5   16                                                       
CONECT   10    6   17   43                                                  
CONECT   11    7   18   44                                                  
CONECT   12    7   20   45                                                  
CONECT   13    8   21   46                                                  
CONECT   14    8   22   47                                                  
CONECT   15   19   23   48                                                  
CONECT   16    9   25                                                       
CONECT   17   10   27   49                                                  
CONECT   18   11   28                                                       
CONECT   19   15   26   50                                                  
CONECT   20   12   29   51                                                  
CONECT   21   13   29                                                       
CONECT   22   14   30   52                                                  
CONECT   23   15   31                                                       
CONECT   24   27   28                                                       
CONECT   25    2   16   37   53                                             
CONECT   26    3   19   32   54                                             
CONECT   27   17   24   33   55                                             
CONECT   28   18   24   34   56                                             
CONECT   29   20   21   38   57                                             
CONECT   30   22   35   37                                                  
CONECT   31   23   36   38                                                  
CONECT   32   26                                                            
CONECT   33   27                                                            
CONECT   34   28                                                            
CONECT   35   30                                                            
CONECT   36   31                                                            
CONECT   37   25   30                                                       
CONECT   38   29   31                                                       
CONECT   39    4                                                            
CONECT   40    6                                                            
CONECT   41    7                                                            
CONECT   42    8                                                            
CONECT   43   10                                                            
CONECT   44   11                                                            
CONECT   45   12                                                            
CONECT   46   13                                                            
CONECT   47   14                                                            
CONECT   48   15                                                            
CONECT   49   17                                                            
CONECT   50   19                                                            
CONECT   51   20                                                            
CONECT   52   22                                                            
CONECT   53   25                                                            
CONECT   54   26                                                            
CONECT   55   27                                                            
CONECT   56   28                                                            
CONECT   57   29                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  114    0
END

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3D PDB for #<Metabolite:0x00007fecfc3896e0>
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SMILES for #<Metabolite:0x00007fecfc3896e0>
[H]\C(CC(=O)O[C@@]1([H])C\C([H])=C(/[H])\C(\[H])=C([H])/C(=O)O[C@]([H])(C)CCC\C([H])=C(\[H])/C(/[H])=C([H])/[C@]([H])(O)C[C@@]([H])(O)C\C([H])=C([H])/C([H])=C1[H])=C(\[H])[C@@]([H])(O)CC
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INCHI for #<Metabolite:0x00007fecfc3896e0>
InChI=1S/C31H44O7/c1-3-26(32)19-15-23-31(36)38-29-20-12-7-11-18-28(34)24-27(33)17-10-6-4-5-9-16-25(2)37-30(35)22-14-8-13-21-29/h4,6-8,10-15,17,19-20,22,25-29,32-34H,3,5,9,16,18,21,23-24H2,1-2H3/b6-4-,11-7-,13-8+,17-10+,19-15+,20-12?,22-14-/t25-,26+,27+,28+,29-/m1/s1
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Synonyms
ValueSource
7-O-Methyl-5'-hydroxy-3'-heptenoic acid-macrolactinGenerator
Molecular FormulaC31H44O7
Average Mass528.686
Monoisotopic Mass528.308703757
IUPAC Name(3Z,5E,8S,11Z,14S,16R,17E,19Z,24R)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl (3E,5S)-5-hydroxyhept-3-enoate
Traditional Name(3Z,5E,8S,11Z,14S,16R,17E,19Z,24R)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl (3E,5S)-5-hydroxyhept-3-enoate
CAS Registry NumberNot Available
SMILES
[H]\C(CC(=O)O[C@@]1([H])C\C([H])=C(/[H])\C(\[H])=C([H])/C(=O)O[C@]([H])(C)CCC\C([H])=C(\[H])/C(/[H])=C([H])/[C@]([H])(O)C[C@@]([H])(O)C\C([H])=C([H])/C([H])=C1[H])=C(\[H])[C@@]([H])(O)CC
InChI Identifier
InChI=1S/C31H44O7/c1-3-26(32)19-15-23-31(36)38-29-20-12-7-11-18-28(34)24-27(33)17-10-6-4-5-9-16-25(2)37-30(35)22-14-8-13-21-29/h4,6-8,10-15,17,19-20,22,25-29,32-34H,3,5,9,16,18,21,23-24H2,1-2H3/b6-4-,11-7-,13-8+,17-10+,19-15+,20-12?,22-14-/t25-,26+,27+,28+,29-/m1/s1
InChI KeyRQEZKSDDHWVGHW-ANKYFMHJSA-N