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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:17:07 UTC

Update Date

2021-09-26 22:56:52 UTC

HMDB ID

HMDB0247277

Secondary Accession Numbers

None

Metabolite Identification

Common Name

7-O-Succinyl macrolactin A

Description

7-O-Succinyl 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. Based on a literature review a significant number of articles have been published on 7-O-Succinyl macrolactin A. This compound has been identified in human blood as reported by (PMID: 31557052 ). 7-o-succinyl macrolactin a is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 7-O-Succinyl macrolactin A is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112102172D          

 36 36  0  0  0  0            999 V2000
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    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 36  1  0  0  0  0
M  END

HMDB0247277
     RDKit          3D
7-O-Succinyl macrolactin A
 74 74  0  0  0  0  0  0  0  0999 V2000
   -2.5244   -3.9234   -1.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112102172D          

 36 36  0  0  0  0            999 V2000
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 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  2 26  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 12 35  1  0  0  0  0
 10 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247277

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCCC=CC=CC(O)CC(O)CC=CC=CC(CC=CC=CC(=O)O1)OC(=O)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H38O8/c1-22-13-7-3-2-4-8-14-23(29)21-24(30)15-9-5-10-16-25(36-28(34)20-19-26(31)32)17-11-6-12-18-27(33)35-22/h2,4-6,8-12,14,16,18,22-25,29-30H,3,7,13,15,17,19-21H2,1H3,(H,31,32)

> <INCHI_KEY>
QPJULYYJHQTWML-UHFFFAOYSA-N

> <FORMULA>
C28H38O8

> <MOLECULAR_WEIGHT>
502.604

> <EXACT_MASS>
502.256668184

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
54.36702721985557

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl)oxy]-4-oxobutanoic acid

> <ALOGPS_LOGP>
4.35

> <JCHEM_LOGP>
3.7793329953333332

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.629219062837773

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.340343665005841

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7499811754467647

> <JCHEM_POLAR_SURFACE_AREA>
130.36

> <JCHEM_REFRACTIVITY>
143.52390000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl)oxy]-4-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247277
     RDKit          3D
7-O-Succinyl macrolactin A
 74 74  0  0  0  0  0  0  0  0999 V2000
   -2.5244   -3.9234   -1.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5391   -4.0233    0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4576   -2.9914    0.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2544   -2.1808   -0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8041   -0.7332   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4348   -0.6298    0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9867    0.2552    1.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7649    1.3194    2.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2527    2.3900    1.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1208    2.7542    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3544    3.3071   -0.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0875    3.8236   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8590    3.7325    0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0670    3.4826    1.9207 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1391    2.7983   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3691    3.4766   -0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    3.3062   -1.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516    2.4037   -2.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6801    1.0777   -2.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0800    0.2340   -1.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7073    0.8742   -0.4616 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9835    0.5785   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6174   -0.3253   -0.6113 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6391    1.2673    1.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0237    0.7172    1.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9601   -0.7286    1.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8900   -1.3837    1.7721 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1538   -1.4192    1.9615 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9567   -0.6425   -0.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550   -1.4485   -2.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4736   -2.7445   -2.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1971   -3.6748   -1.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9721   -4.0439   -0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0665   -3.6632    0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3538   -2.8679    1.7328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3498   -3.9780    0.8379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7202   -4.5511   -1.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4644   -4.2808   -1.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3264   -2.8773   -1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0894   -5.0281    0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8246   -2.3509    1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1866   -3.5744    1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3459   -2.2425    0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2517   -2.5257   -1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5442   -0.1899    0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8137   -0.3175   -1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7121   -1.3703    0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9153    0.1704    1.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9554    1.2344    3.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8274    3.0951    2.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9352    1.9115   -0.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1897    3.9090   -1.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7906    3.7420   -1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5384    4.8550   -0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3794    4.7573    0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6029    4.1991    2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3773    2.2682   -0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4268    2.0214    0.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7927    4.2018    0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375    3.9211   -1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3320    2.8867   -3.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608    0.5401   -3.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333   -0.5307   -1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6808    2.3586    0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0398    1.0295    2.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6330    0.8103    0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4632    1.3092    2.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8878   -1.3986    1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1895   -0.0602   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4248   -1.3340   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2464   -0.8915   -2.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0453   -3.1570   -3.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0754   -4.1636   -1.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7059   -4.7729    0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 20 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36  2  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  0
  7 48  1  0
  8 49  1  0
  9 50  1  0
 10 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 17 60  1  0
 18 61  1  0
 19 62  1  0
 20 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 28 68  1  0
 29 69  1  0
 29 70  1  0
 30 71  1  0
 31 72  1  0
 32 73  1  0
 33 74  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667 -10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000 -10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -2.310   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       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.670  -3.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      17.338  -3.850   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      16.004  -6.160   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   26                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   36                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   35                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24    2                                                       
CONECT   27   18   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   12                                                            
CONECT   36   10                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   72    0
END

COMPND    HMDB0247277
HETATM    1  C1  UNL     1      -2.524  -3.923  -1.307  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.539  -4.023   0.203  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.458  -2.991   0.823  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.254  -2.181  -0.126  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.804  -0.733  -0.016  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.435  -0.630   0.525  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.987   0.255   1.401  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.765   1.319   2.011  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.253   2.390   1.418  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.121   2.754   0.008  1.00  0.00           C  
HETATM   11  O1  UNL     1      -4.354   3.307  -0.411  1.00  0.00           O  
HETATM   12  C11 UNL     1      -2.087   3.824  -0.252  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.859   3.733   0.579  1.00  0.00           C  
HETATM   14  O2  UNL     1      -1.067   3.483   1.921  1.00  0.00           O  
HETATM   15  C13 UNL     1       0.139   2.798  -0.058  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.369   3.477  -0.480  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.020   3.306  -1.618  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.652   2.404  -2.697  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.680   1.078  -2.648  1.00  0.00           C  
HETATM   20  C18 UNL     1       2.080   0.234  -1.528  1.00  0.00           C  
HETATM   21  O3  UNL     1       2.707   0.874  -0.462  1.00  0.00           O  
HETATM   22  C19 UNL     1       3.984   0.579  -0.016  1.00  0.00           C  
HETATM   23  O4  UNL     1       4.617  -0.325  -0.611  1.00  0.00           O  
HETATM   24  C20 UNL     1       4.639   1.267   1.120  1.00  0.00           C  
HETATM   25  C21 UNL     1       6.024   0.717   1.378  1.00  0.00           C  
HETATM   26  C22 UNL     1       5.960  -0.729   1.706  1.00  0.00           C  
HETATM   27  O5  UNL     1       4.890  -1.384   1.772  1.00  0.00           O  
HETATM   28  O6  UNL     1       7.154  -1.419   1.961  1.00  0.00           O  
HETATM   29  C23 UNL     1       0.957  -0.643  -0.978  1.00  0.00           C  
HETATM   30  C24 UNL     1       0.355  -1.449  -2.072  1.00  0.00           C  
HETATM   31  C25 UNL     1       0.474  -2.745  -2.228  1.00  0.00           C  
HETATM   32  C26 UNL     1       1.197  -3.675  -1.393  1.00  0.00           C  
HETATM   33  C27 UNL     1       0.972  -4.044  -0.167  1.00  0.00           C  
HETATM   34  C28 UNL     1      -0.067  -3.663   0.775  1.00  0.00           C  
HETATM   35  O7  UNL     1       0.354  -2.868   1.733  1.00  0.00           O  
HETATM   36  O8  UNL     1      -1.350  -3.978   0.838  1.00  0.00           O  
HETATM   37  H1  UNL     1      -1.720  -4.551  -1.750  1.00  0.00           H  
HETATM   38  H2  UNL     1      -3.464  -4.281  -1.764  1.00  0.00           H  
HETATM   39  H3  UNL     1      -2.326  -2.877  -1.585  1.00  0.00           H  
HETATM   40  H4  UNL     1      -3.089  -5.028   0.373  1.00  0.00           H  
HETATM   41  H5  UNL     1      -2.825  -2.351   1.483  1.00  0.00           H  
HETATM   42  H6  UNL     1      -4.187  -3.574   1.470  1.00  0.00           H  
HETATM   43  H7  UNL     1      -5.346  -2.242   0.185  1.00  0.00           H  
HETATM   44  H8  UNL     1      -4.252  -2.526  -1.178  1.00  0.00           H  
HETATM   45  H9  UNL     1      -4.544  -0.190   0.622  1.00  0.00           H  
HETATM   46  H10 UNL     1      -3.814  -0.318  -1.057  1.00  0.00           H  
HETATM   47  H11 UNL     1      -1.712  -1.370   0.138  1.00  0.00           H  
HETATM   48  H12 UNL     1      -0.915   0.170   1.712  1.00  0.00           H  
HETATM   49  H13 UNL     1      -2.955   1.234   3.097  1.00  0.00           H  
HETATM   50  H14 UNL     1      -3.827   3.095   2.043  1.00  0.00           H  
HETATM   51  H15 UNL     1      -2.935   1.911  -0.666  1.00  0.00           H  
HETATM   52  H16 UNL     1      -4.190   3.909  -1.202  1.00  0.00           H  
HETATM   53  H17 UNL     1      -1.791   3.742  -1.320  1.00  0.00           H  
HETATM   54  H18 UNL     1      -2.538   4.855  -0.168  1.00  0.00           H  
HETATM   55  H19 UNL     1      -0.379   4.757   0.547  1.00  0.00           H  
HETATM   56  H20 UNL     1      -1.603   4.199   2.300  1.00  0.00           H  
HETATM   57  H21 UNL     1      -0.377   2.268  -0.882  1.00  0.00           H  
HETATM   58  H22 UNL     1       0.427   2.021   0.684  1.00  0.00           H  
HETATM   59  H23 UNL     1       1.793   4.202   0.235  1.00  0.00           H  
HETATM   60  H24 UNL     1       2.938   3.921  -1.786  1.00  0.00           H  
HETATM   61  H25 UNL     1       1.332   2.887  -3.653  1.00  0.00           H  
HETATM   62  H26 UNL     1       1.361   0.540  -3.562  1.00  0.00           H  
HETATM   63  H27 UNL     1       2.833  -0.531  -1.902  1.00  0.00           H  
HETATM   64  H28 UNL     1       4.681   2.359   0.997  1.00  0.00           H  
HETATM   65  H29 UNL     1       4.040   1.030   2.044  1.00  0.00           H  
HETATM   66  H30 UNL     1       6.633   0.810   0.445  1.00  0.00           H  
HETATM   67  H31 UNL     1       6.463   1.309   2.214  1.00  0.00           H  
HETATM   68  H32 UNL     1       7.888  -1.399   1.249  1.00  0.00           H  
HETATM   69  H33 UNL     1       0.189  -0.060  -0.477  1.00  0.00           H  
HETATM   70  H34 UNL     1       1.425  -1.334  -0.272  1.00  0.00           H  
HETATM   71  H35 UNL     1      -0.246  -0.891  -2.810  1.00  0.00           H  
HETATM   72  H36 UNL     1      -0.045  -3.157  -3.122  1.00  0.00           H  
HETATM   73  H37 UNL     1       2.075  -4.164  -1.900  1.00  0.00           H  
HETATM   74  H38 UNL     1       1.706  -4.773   0.278  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3   36   40
CONECT    3    4   41   42
CONECT    4    5   43   44
CONECT    5    6   45   46
CONECT    6    7    7   47
CONECT    7    8   48
CONECT    8    9    9   49
CONECT    9   10   50
CONECT   10   11   12   51
CONECT   11   52
CONECT   12   13   53   54
CONECT   13   14   15   55
CONECT   14   56
CONECT   15   16   57   58
CONECT   16   17   17   59
CONECT   17   18   60
CONECT   18   19   19   61
CONECT   19   20   62
CONECT   20   21   29   63
CONECT   21   22
CONECT   22   23   23   24
CONECT   24   25   64   65
CONECT   25   26   66   67
CONECT   26   27   27   28
CONECT   28   68
CONECT   29   30   69   70
CONECT   30   31   31   71
CONECT   31   32   72
CONECT   32   33   33   73
CONECT   33   34   74
CONECT   34   35   35   36
END

HMDB0247277
     RDKit          3D
7-O-Succinyl macrolactin A
 74 74  0  0  0  0  0  0  0  0999 V2000
   -2.5244   -3.9234   -1.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5391   -4.0233    0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4576   -2.9914    0.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2544   -2.1808   -0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8041   -0.7332   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4348   -0.6298    0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9867    0.2552    1.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7649    1.3194    2.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2527    2.3900    1.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1208    2.7542    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3544    3.3071   -0.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0875    3.8236   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8590    3.7325    0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0670    3.4826    1.9207 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1391    2.7983   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3691    3.4766   -0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    3.3062   -1.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516    2.4037   -2.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6801    1.0777   -2.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0800    0.2340   -1.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7073    0.8742   -0.4616 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9835    0.5785   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6174   -0.3253   -0.6113 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6391    1.2673    1.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0237    0.7172    1.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9601   -0.7286    1.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8900   -1.3837    1.7721 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1538   -1.4192    1.9615 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9567   -0.6425   -0.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550   -1.4485   -2.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4736   -2.7445   -2.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1971   -3.6748   -1.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9721   -4.0439   -0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0665   -3.6632    0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3538   -2.8679    1.7328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3498   -3.9780    0.8379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7202   -4.5511   -1.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4644   -4.2808   -1.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3264   -2.8773   -1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0894   -5.0281    0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8246   -2.3509    1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1866   -3.5744    1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3459   -2.2425    0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2517   -2.5257   -1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5442   -0.1899    0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8137   -0.3175   -1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7121   -1.3703    0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9153    0.1704    1.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9554    1.2344    3.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8274    3.0951    2.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9352    1.9115   -0.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1897    3.9090   -1.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7906    3.7420   -1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5384    4.8550   -0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3794    4.7573    0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6029    4.1991    2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3773    2.2682   -0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4268    2.0214    0.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7927    4.2018    0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375    3.9211   -1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3320    2.8867   -3.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608    0.5401   -3.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333   -0.5307   -1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6808    2.3586    0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0398    1.0295    2.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6330    0.8103    0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4632    1.3092    2.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8878   -1.3986    1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1895   -0.0602   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4248   -1.3340   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2464   -0.8915   -2.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0453   -3.1570   -3.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0754   -4.1636   -1.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7059   -4.7729    0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 20 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36  2  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  0
  7 48  1  0
  8 49  1  0
  9 50  1  0
 10 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 17 60  1  0
 18 61  1  0
 19 62  1  0
 20 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 28 68  1  0
 29 69  1  0
 29 70  1  0
 30 71  1  0
 31 72  1  0
 32 73  1  0
 33 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₃₈O₈

Average Molecular Weight

502.604

Monoisotopic Molecular Weight

502.256668184

IUPAC Name

4-[(14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl)oxy]-4-oxobutanoic acid

Traditional Name

4-[(14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl)oxy]-4-oxobutanoic acid

CAS Registry Number

Not Available

SMILES

CC1CCCC=CC=CC(O)CC(O)CC=CC=CC(CC=CC=CC(=O)O1)OC(=O)CCC(O)=O

InChI Identifier

InChI=1S/C28H38O8/c1-22-13-7-3-2-4-8-14-23(29)21-24(30)15-9-5-10-16-25(36-28(34)20-19-26(31)32)17-11-6-12-18-27(33)35-22/h2,4-6,8-12,14,16,18,22-25,29-30H,3,7,13,15,17,19-21H2,1H3,(H,31,32)

InChI Key

QPJULYYJHQTWML-UHFFFAOYSA-N

Chemical Taxonomy

Description

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.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Lactone
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Carbonyl group
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.35	ALOGPS
logP	3.78	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	4.34	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130.36 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	143.52 m³·mol⁻¹	ChemAxon
Polarizability	54.37 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	211.795	30932474
DeepCCS	[M-H]-	209.437	30932474
DeepCCS	[M-2H]-	243.284	30932474
DeepCCS	[M+Na]+	219.123	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7-O-Succinyl macrolactin A	CC1CCCC=CC=CC(O)CC(O)CC=CC=CC(CC=CC=CC(=O)O1)OC(=O)CCC(O)=O	5404.0	Standard polar	33892256
7-O-Succinyl macrolactin A	CC1CCCC=CC=CC(O)CC(O)CC=CC=CC(CC=CC=CC(=O)O1)OC(=O)CCC(O)=O	3936.8	Standard non polar	33892256
7-O-Succinyl macrolactin A	CC1CCCC=CC=CC(O)CC(O)CC=CC=CC(CC=CC=CC(=O)O1)OC(=O)CCC(O)=O	3927.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 7-O-Succinyl macrolactin A GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-O-Succinyl macrolactin A GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-O-Succinyl macrolactin A GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-O-Succinyl macrolactin A GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-O-Succinyl macrolactin A GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-O-Succinyl macrolactin A GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-O-Succinyl macrolactin A GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-O-Succinyl macrolactin A GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-O-Succinyl macrolactin A GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-O-Succinyl macrolactin A GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-O-Succinyl macrolactin A GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-O-Succinyl macrolactin A GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-O-Succinyl macrolactin A GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-O-Succinyl macrolactin A GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-O-Succinyl macrolactin A 10V, Positive-QTOF	splash10-00kr-0009300000-98801e70b4b4d24e881e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-O-Succinyl macrolactin A 20V, Positive-QTOF	splash10-014r-0009000000-60b5a472654d3b6c2dc7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-O-Succinyl macrolactin A 40V, Positive-QTOF	splash10-0159-0009000000-71fbf9e35263cfb363d3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-O-Succinyl macrolactin A 10V, Negative-QTOF	splash10-0udi-7401690000-6819cb671b198a51118e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-O-Succinyl macrolactin A 20V, Negative-QTOF	splash10-00sr-7209600000-6109197f2647c1ffccad	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-O-Succinyl macrolactin A 40V, Negative-QTOF	splash10-00di-9000000000-b16ac67ac542f34026c3	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00046591

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74000938

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 7-O-Succinyl macrolactin A (HMDB0247277)

MOL for HMDB0247277 (7-O-Succinyl macrolactin A)

3D MOL for HMDB0247277 (7-O-Succinyl macrolactin A)

3D SDF for HMDB0247277 (7-O-Succinyl macrolactin A)

3D-SDF for HMDB0247277 (7-O-Succinyl macrolactin A)

PDB for HMDB0247277 (7-O-Succinyl macrolactin A)

3D PDB for HMDB0247277 (7-O-Succinyl macrolactin A)

SMILES for HMDB0247277 (7-O-Succinyl macrolactin A)

INCHI for HMDB0247277 (7-O-Succinyl macrolactin A)

Structure for HMDB0247277 (7-O-Succinyl macrolactin A)

3D Structure for HMDB0247277 (7-O-Succinyl macrolactin A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra