Showing metabocard for 7-O-2′E-butenoyl macrolactin A (MMDBc0024372)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 14:12:00 UTC
Update Date2022-08-31 06:49:36 UTC
Metabolite IDMMDBc0024372
Metabolite Identification
Common Name7-O-2′E-butenoyl macrolactin A
Description7-O-2'E-butenoyl macrolactin A 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. 7-O-2'E-butenoyl macrolactin A is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f4704c5a150>


  Mrv1652305152116122D          

 52 52  0  0  1  0            999 V2000
   -3.1689   -1.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1342    4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4548   -1.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6872    1.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3706    2.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1901    1.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3235   -2.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0849    1.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7156    3.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0832    0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416   -2.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685   -2.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934    0.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998    1.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7399   -1.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9531    3.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1918   -0.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9594   -2.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9060   -1.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0866   -0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9013    2.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3753   -1.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.5652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8768   -1.1724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7213   -2.3303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4031   -1.1781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0259   -1.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5553    3.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5917   -1.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1345   -3.0444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0267   -0.3545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1421    3.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3172    3.4567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3110   -1.5913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4557   -0.3560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9731    1.4668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9867    1.4404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0086   -3.4111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7332    1.3265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2582    0.4071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1425   -3.5804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0803   -1.4321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0184    0.4027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3151    2.3940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7391   -2.4178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0098   -0.5167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3174    3.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1619   -0.7606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3081   -1.6163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1171   -0.7648    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
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 17 10  2  0  0  0  0
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 21 14  2  0  0  0  0
 23  2  1  6  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 24 22  1  0  0  0  0
 25 18  1  0  0  0  0
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 26 34  1  6  0  0  0
 34 27  1  0  0  0  0
 35  3  1  0  0  0  0
 36  4  1  0  0  0  0
 37  6  1  0  0  0  0
 38  7  1  0  0  0  0
 39  8  1  0  0  0  0
 40 10  1  0  0  0  0
 41 11  1  0  0  0  0
 42 12  1  0  0  0  0
 43 13  1  0  0  0  0
 44 14  1  0  0  0  0
 45 15  1  0  0  0  0
 46 17  1  0  0  0  0
 47 19  1  0  0  0  0
 48 21  1  0  0  0  0
 23 49  1  6  0  0  0
 24 50  1  1  0  0  0
 25 51  1  6  0  0  0
 26 52  1  6  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f4704c5a150>

Download
3D SDF for #<Metabolite:0x00007f4704c5a150>

  Mrv1652305152116122D          

 52 52  0  0  1  0            999 V2000
   -3.1689   -1.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1342    4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4548   -1.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6872    1.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3706    2.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1901    1.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3235   -2.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0849    1.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7156    3.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0832    0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416   -2.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685   -2.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934    0.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998    1.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7399   -1.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9531    3.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1918   -0.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9594   -2.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9060   -1.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0866   -0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9013    2.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3753   -1.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.5652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8768   -1.1724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7213   -2.3303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4031   -1.1781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0259   -1.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5553    3.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5917   -1.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1345   -3.0444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0267   -0.3545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1421    3.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3172    3.4567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3110   -1.5913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9731    1.4668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9867    1.4404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0086   -3.4111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7332    1.3265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2582    0.4071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1425   -3.5804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0803   -1.4321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0184    0.4027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3151    2.3940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7391   -2.4178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0098   -0.5167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4044   -2.4871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3174    3.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1359    2.7402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1619   -0.7606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3081   -1.6163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1171   -0.7648    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
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 13  8  2  0  0  0  0
 14  8  1  0  0  0  0
 15  3  2  0  0  0  0
 16  9  1  0  0  0  0
 17 10  2  0  0  0  0
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 20 13  1  0  0  0  0
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 23  2  1  6  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 24 22  1  0  0  0  0
 25 18  1  0  0  0  0
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 35  3  1  0  0  0  0
 36  4  1  0  0  0  0
 37  6  1  0  0  0  0
 38  7  1  0  0  0  0
 39  8  1  0  0  0  0
 40 10  1  0  0  0  0
 41 11  1  0  0  0  0
 42 12  1  0  0  0  0
 43 13  1  0  0  0  0
 44 14  1  0  0  0  0
 45 15  1  0  0  0  0
 46 17  1  0  0  0  0
 47 19  1  0  0  0  0
 48 21  1  0  0  0  0
 23 49  1  6  0  0  0
 24 50  1  1  0  0  0
 25 51  1  6  0  0  0
 26 52  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0024372

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(C)=C(\[H])C(=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]

> <INCHI_IDENTIFIER>
InChI=1S/C28H38O6/c1-3-15-27(31)34-26-19-12-7-11-18-25(30)22-24(29)17-10-6-4-5-9-16-23(2)33-28(32)21-14-8-13-20-26/h3-4,6-8,10-15,17,19,21,23-26,29-30H,5,9,16,18,20,22H2,1-2H3/b6-4+,11-7-,13-8+,15-3+,17-10+,19-12+,21-14-/t23-,24-,25-,26+/m0/s1

> <INCHI_KEY>
GPAVSOORVSIRRW-DEHRZPGBSA-N

> <FORMULA>
C28H38O6

> <MOLECULAR_WEIGHT>
470.606

> <EXACT_MASS>
470.266838944

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
53.21755961887072

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.95

> <JCHEM_LOGP>
5.330731583333334

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.386664363301392

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.629219062819345

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7499811754467682

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
142.95180000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.47e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f4704c5a150>
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PDB for #<Metabolite:0x00007f4704c5a150>
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      -5.915  -2.976   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.850   8.195   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.582  -2.205   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.616   3.509   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.025   4.932   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.555   2.289   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.337  -4.944   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.158   2.277   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.802   5.868   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.355   0.762   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.864  -5.143   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.115  -4.008   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.361   0.750   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.746   3.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.248  -2.973   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.379   6.456   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.558  -0.765   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.391  -4.941   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.691  -3.420   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.162  -0.777   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.682   4.923   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.034  -3.411   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.852   6.655   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.970  -2.188   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.813  -4.350   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.752  -2.199   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.915  -2.202   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.903   5.862   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      12.305  -2.957   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       9.584  -5.683   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.917  -0.662   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.132   7.195   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.325   6.452   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -0.580  -2.970   0.000  0.00  0.00           O+0
HETATM   35  H   UNK     0      -4.584  -0.665   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       9.283   2.738   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      13.042   2.689   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.749  -6.367   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.369   2.476   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       9.815   0.760   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.866  -6.683   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.883  -2.673   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.901   0.752   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.588   4.469   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.246  -4.513   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      13.085  -0.964   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.755  -4.643   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.592   6.011   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.854   5.115   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0       9.636  -1.420   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0       8.042  -3.017   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.085  -1.428   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2   23                                                            
CONECT    3    1   15   35                                                  
CONECT    4    5    6   36                                                  
CONECT    5    4    9                                                       
CONECT    6    4   10   37                                                  
CONECT    7   11   12   38                                                  
CONECT    8   13   14   39                                                  
CONECT    9    5   16                                                       
CONECT   10    6   17   40                                                  
CONECT   11    7   18   41                                                  
CONECT   12    7   19   42                                                  
CONECT   13    8   20   43                                                  
CONECT   14    8   21   44                                                  
CONECT   15    3   27   45                                                  
CONECT   16    9   23                                                       
CONECT   17   10   24   46                                                  
CONECT   18   11   25                                                       
CONECT   19   12   26   47                                                  
CONECT   20   13   26                                                       
CONECT   21   14   28   48                                                  
CONECT   22   24   25                                                       
CONECT   23    2   16   33   49                                             
CONECT   24   17   22   29   50                                             
CONECT   25   18   22   30   51                                             
CONECT   26   19   20   34   52                                             
CONECT   27   15   31   34                                                  
CONECT   28   21   32   33                                                  
CONECT   29   24                                                            
CONECT   30   25                                                            
CONECT   31   27                                                            
CONECT   32   28                                                            
CONECT   33   23   28                                                       
CONECT   34   26   27                                                       
CONECT   35    3                                                            
CONECT   36    4                                                            
CONECT   37    6                                                            
CONECT   38    7                                                            
CONECT   39    8                                                            
CONECT   40   10                                                            
CONECT   41   11                                                            
CONECT   42   12                                                            
CONECT   43   13                                                            
CONECT   44   14                                                            
CONECT   45   15                                                            
CONECT   46   17                                                            
CONECT   47   19                                                            
CONECT   48   21                                                            
CONECT   49   23                                                            
CONECT   50   24                                                            
CONECT   51   25                                                            
CONECT   52   26                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  104    0
END

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3D PDB for #<Metabolite:0x00007f4704c5a150>
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SMILES for #<Metabolite:0x00007f4704c5a150>
[H]\C(C)=C(\[H])C(=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]
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INCHI for #<Metabolite:0x00007f4704c5a150>
InChI=1S/C28H38O6/c1-3-15-27(31)34-26-19-12-7-11-18-25(30)22-24(29)17-10-6-4-5-9-16-23(2)33-28(32)21-14-8-13-20-26/h3-4,6-8,10-15,17,19,21,23-26,29-30H,5,9,16,18,20,22H2,1-2H3/b6-4+,11-7-,13-8+,15-3+,17-10+,19-12+,21-14-/t23-,24-,25-,26+/m0/s1
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SynonymsNot Available
Molecular FormulaC28H38O6
Average Mass470.606
Monoisotopic Mass470.266838944
IUPAC Name(3Z,5E,8S,9E,11Z,14S,16R,17E,19E,24S)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl (2E)-but-2-enoate
Traditional Name(3Z,5E,8S,9E,11Z,14S,16R,17E,19E,24S)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl (2E)-but-2-enoate
CAS Registry NumberNot Available
SMILES
[H]\C(C)=C(\[H])C(=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]
InChI Identifier
InChI=1S/C28H38O6/c1-3-15-27(31)34-26-19-12-7-11-18-25(30)22-24(29)17-10-6-4-5-9-16-23(2)33-28(32)21-14-8-13-20-26/h3-4,6-8,10-15,17,19,21,23-26,29-30H,5,9,16,18,20,22H2,1-2H3/b6-4+,11-7-,13-8+,15-3+,17-10+,19-12+,21-14-/t23-,24-,25-,26+/m0/s1
InChI KeyGPAVSOORVSIRRW-DEHRZPGBSA-N