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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:28:09 UTC

Update Date

2021-09-26 23:01:55 UTC

HMDB ID

HMDB0250456

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Corrigendum

Description

Corrigendum belongs to the class of organic compounds known as n,n-disubstituted p-toluenesulfonamides. These are p-toluenesulfonamide derivatives in which the sulfonamide moiety is N,N-disubstituted. Based on a literature review a significant number of articles have been published on Corrigendum. This compound has been identified in human blood as reported by (PMID: 31557052 ). Corrigendum is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Corrigendum 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

  Mrv1652309112109282D          

 41 45  0  0  0  0            999 V2000
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 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 38 41  1  0  0  0  0
M  END

HMDB0250456
     RDKit          3D
Corrigendum
 75 79  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv1652309112109282D          

 41 45  0  0  0  0            999 V2000
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    5.7091    0.5638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7730    0.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9054    0.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6768    1.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3158    0.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1835   -0.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4121   -0.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0872    0.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 11 31  1  0  0  0  0
 16 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 38 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250456

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N1CCCCN(C2=CC=CC=C2COCC2=CC=CC=C12)S(=O)(=O)C1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H34N2O5S2/c1-25-13-17-29(18-14-25)40(35,36)33-21-7-8-22-34(41(37,38)30-19-15-26(2)16-20-30)32-12-6-4-10-28(32)24-39-23-27-9-3-5-11-31(27)33/h3-6,9-20H,7-8,21-24H2,1-2H3

> <INCHI_KEY>
XBSLHVDTLLLOEL-UHFFFAOYSA-N

> <FORMULA>
C32H34N2O5S2

> <MOLECULAR_WEIGHT>
590.75

> <EXACT_MASS>
590.190914551

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
64.21732259679005

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11,16-bis(4-methylbenzenesulfonyl)-3-oxa-11,16-diazatricyclo[15.4.0.0^{5,10}]henicosa-1(21),5,7,9,17,19-hexaene

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
6.428818614333333

> <ALOGPS_LOGS>
-6.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.186560599490626

> <JCHEM_POLAR_SURFACE_AREA>
83.99000000000001

> <JCHEM_REFRACTIVITY>
163.3189

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.11e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11,16-bis(4-methylbenzenesulfonyl)-3-oxa-11,16-diazatricyclo[15.4.0.0^{5,10}]henicosa-1(21),5,7,9,17,19-hexaene

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250456
     RDKit          3D
Corrigendum
 75 79  0  0  0  0  0  0  0  0999 V2000
   -8.3702   -2.2229    1.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0827   -1.7990    0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9944   -0.6447    0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8189   -0.2261   -0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6743   -0.9393   -0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1358   -0.4844   -0.9769 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.4047   -1.8174   -1.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2647    0.0826   -2.3378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2546    0.5427    0.1377 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9154   -0.1051    1.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6778   -0.8536    1.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1669   -1.4205    0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5216   -0.7998   -0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9711   -0.7340   -1.0665 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148   -2.1836   -0.6773 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.3846   -2.7448   -1.9778 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8927   -3.2883   -0.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0294   -2.0278    0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8759   -2.2346    1.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9419   -2.0707    2.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1979   -1.6967    2.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3335   -1.5257    3.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3625   -1.4859    1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3055   -1.6468    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    0.3945   -1.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7090    0.1200   -2.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4576    1.0698   -3.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1355    2.3891   -2.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0713    2.6878   -2.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2911    1.7155   -1.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823    2.2983   -0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991    1.7711    0.5526 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0695    2.4405    1.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0598    2.7580    0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0754    4.1150   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0290    4.6512   -0.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0157    3.8234   -1.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9968    2.4992   -0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0262    1.9359   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7360   -2.0834    0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9214   -2.5244    1.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1859   -1.9313    0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4882   -1.7812    2.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3886   -3.3377    1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9299   -0.0867    0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8163    0.6776   -1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1006    0.6200    2.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7687   -0.8493    1.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017   -0.2332    2.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8703   -1.7356    2.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2095   -2.4861    0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531   -1.7244    1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0440    0.0644   -1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1759   -1.5626   -1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9034   -2.5452    2.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7889   -2.2424    3.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7051   -2.4913    3.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1802   -1.0118    2.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9972   -0.8468    4.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3540   -1.1878    0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4940   -1.4776   -0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0343   -0.8971   -2.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3096    0.7788   -3.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7041    3.1645   -3.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8235    3.7530   -2.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772    3.4064   -0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2209    2.3557   -1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137    1.9988    2.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6195    3.3850    1.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3246    4.8174    0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0358    5.6906   -1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8084    4.1987   -2.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8277    1.9217   -1.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8432   -2.7094    0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9554   -3.4303    1.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 14 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
  5 40  1  0
 40 41  2  0
 41  2  1  0
 39  9  1  0
 24 18  1  0
 30 25  1  0
 39 34  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  0
  4 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 19 55  1  0
 20 56  1  0
 22 57  1  0
 22 58  1  0
 22 59  1  0
 23 60  1  0
 24 61  1  0
 26 62  1  0
 27 63  1  0
 28 64  1  0
 29 65  1  0
 31 66  1  0
 31 67  1  0
 33 68  1  0
 33 69  1  0
 35 70  1  0
 36 71  1  0
 37 72  1  0
 38 73  1  0
 40 74  1  0
 41 75  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      -3.453   1.797   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.013   1.251   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.821   2.225   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.619   1.679   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.866   0.159   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.326  -0.815   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.766  -0.269   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0       2.306  -0.387   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0       1.342  -1.588   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.852   1.052   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       3.746  -0.934   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       4.621   0.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.985   1.050   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.525   1.050   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.888   0.334   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       9.763  -0.934   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       9.949  -2.462   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.469  -2.215   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.443  -3.408   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.897  -4.848   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.377  -5.095   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.403  -3.902   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.250  -4.923   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.755  -5.292   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.259  -4.923   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.107  -3.902   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.133  -5.095   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.613  -4.848   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.067  -3.408   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.041  -2.215   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.561  -2.462   0.000  0.00  0.00           C+0
HETATM   32  S   UNK     0      11.203  -0.387   0.000  0.00  0.00           S+0
HETATM   33  O   UNK     0      12.167  -1.588   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      10.657   1.052   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      12.643   0.159   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.890   1.679   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.330   2.225   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.523   1.251   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.276  -0.269   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.836  -0.815   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.963   1.797   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12   31                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   32                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26   11                                                  
CONECT   32   16   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39   35                                                       
CONECT   41   38                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

COMPND    HMDB0250456
HETATM    1  C1  UNL     1      -8.370  -2.223   1.538  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.083  -1.799   0.921  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.994  -0.645   0.157  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.819  -0.226  -0.426  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.674  -0.939  -0.276  1.00  0.00           C  
HETATM    6  S1  UNL     1      -3.136  -0.484  -0.977  1.00  0.00           S  
HETATM    7  O1  UNL     1      -2.405  -1.817  -1.168  1.00  0.00           O  
HETATM    8  O2  UNL     1      -3.265   0.083  -2.338  1.00  0.00           O  
HETATM    9  N1  UNL     1      -2.255   0.543   0.138  1.00  0.00           N  
HETATM   10  C6  UNL     1      -1.915  -0.105   1.366  1.00  0.00           C  
HETATM   11  C7  UNL     1      -0.678  -0.854   1.544  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.167  -1.420   0.510  1.00  0.00           C  
HETATM   13  C9  UNL     1       0.522  -0.800  -0.757  1.00  0.00           C  
HETATM   14  N2  UNL     1       1.971  -0.734  -1.066  1.00  0.00           N  
HETATM   15  S2  UNL     1       2.815  -2.184  -0.677  1.00  0.00           S  
HETATM   16  O3  UNL     1       3.385  -2.745  -1.978  1.00  0.00           O  
HETATM   17  O4  UNL     1       1.893  -3.288  -0.210  1.00  0.00           O  
HETATM   18  C10 UNL     1       4.029  -2.028   0.551  1.00  0.00           C  
HETATM   19  C11 UNL     1       3.876  -2.235   1.882  1.00  0.00           C  
HETATM   20  C12 UNL     1       4.942  -2.071   2.760  1.00  0.00           C  
HETATM   21  C13 UNL     1       6.198  -1.697   2.350  1.00  0.00           C  
HETATM   22  C14 UNL     1       7.334  -1.526   3.306  1.00  0.00           C  
HETATM   23  C15 UNL     1       6.362  -1.486   1.003  1.00  0.00           C  
HETATM   24  C16 UNL     1       5.306  -1.647   0.120  1.00  0.00           C  
HETATM   25  C17 UNL     1       2.608   0.394  -1.647  1.00  0.00           C  
HETATM   26  C18 UNL     1       3.709   0.120  -2.479  1.00  0.00           C  
HETATM   27  C19 UNL     1       4.458   1.070  -3.128  1.00  0.00           C  
HETATM   28  C20 UNL     1       4.135   2.389  -2.976  1.00  0.00           C  
HETATM   29  C21 UNL     1       3.071   2.688  -2.175  1.00  0.00           C  
HETATM   30  C22 UNL     1       2.291   1.715  -1.501  1.00  0.00           C  
HETATM   31  C23 UNL     1       1.182   2.298  -0.729  1.00  0.00           C  
HETATM   32  O5  UNL     1       1.099   1.771   0.553  1.00  0.00           O  
HETATM   33  C24 UNL     1       0.070   2.440   1.245  1.00  0.00           C  
HETATM   34  C25 UNL     1      -1.060   2.758   0.327  1.00  0.00           C  
HETATM   35  C26 UNL     1      -1.075   4.115  -0.063  1.00  0.00           C  
HETATM   36  C27 UNL     1      -2.029   4.651  -0.894  1.00  0.00           C  
HETATM   37  C28 UNL     1      -3.016   3.823  -1.367  1.00  0.00           C  
HETATM   38  C29 UNL     1      -2.997   2.499  -0.982  1.00  0.00           C  
HETATM   39  C30 UNL     1      -2.026   1.936  -0.133  1.00  0.00           C  
HETATM   40  C31 UNL     1      -4.736  -2.083   0.473  1.00  0.00           C  
HETATM   41  C32 UNL     1      -5.921  -2.524   1.074  1.00  0.00           C  
HETATM   42  H1  UNL     1      -9.186  -1.931   0.832  1.00  0.00           H  
HETATM   43  H2  UNL     1      -8.488  -1.781   2.526  1.00  0.00           H  
HETATM   44  H3  UNL     1      -8.389  -3.338   1.559  1.00  0.00           H  
HETATM   45  H4  UNL     1      -7.930  -0.087   0.050  1.00  0.00           H  
HETATM   46  H5  UNL     1      -5.816   0.678  -1.009  1.00  0.00           H  
HETATM   47  H6  UNL     1      -2.101   0.620   2.243  1.00  0.00           H  
HETATM   48  H7  UNL     1      -2.769  -0.849   1.633  1.00  0.00           H  
HETATM   49  H8  UNL     1       0.002  -0.233   2.237  1.00  0.00           H  
HETATM   50  H9  UNL     1      -0.870  -1.736   2.304  1.00  0.00           H  
HETATM   51  H10 UNL     1      -0.209  -2.486   0.295  1.00  0.00           H  
HETATM   52  H11 UNL     1       1.153  -1.724   1.082  1.00  0.00           H  
HETATM   53  H12 UNL     1      -0.044   0.064  -1.048  1.00  0.00           H  
HETATM   54  H13 UNL     1       0.176  -1.563  -1.582  1.00  0.00           H  
HETATM   55  H14 UNL     1       2.903  -2.545   2.255  1.00  0.00           H  
HETATM   56  H15 UNL     1       4.789  -2.242   3.819  1.00  0.00           H  
HETATM   57  H16 UNL     1       7.705  -2.491   3.681  1.00  0.00           H  
HETATM   58  H17 UNL     1       8.180  -1.012   2.807  1.00  0.00           H  
HETATM   59  H18 UNL     1       6.997  -0.847   4.115  1.00  0.00           H  
HETATM   60  H19 UNL     1       7.354  -1.188   0.660  1.00  0.00           H  
HETATM   61  H20 UNL     1       5.494  -1.478  -0.927  1.00  0.00           H  
HETATM   62  H21 UNL     1       4.034  -0.897  -2.666  1.00  0.00           H  
HETATM   63  H22 UNL     1       5.310   0.779  -3.766  1.00  0.00           H  
HETATM   64  H23 UNL     1       4.704   3.165  -3.472  1.00  0.00           H  
HETATM   65  H24 UNL     1       2.824   3.753  -2.063  1.00  0.00           H  
HETATM   66  H25 UNL     1       1.377   3.406  -0.517  1.00  0.00           H  
HETATM   67  H26 UNL     1       0.221   2.356  -1.274  1.00  0.00           H  
HETATM   68  H27 UNL     1      -0.214   1.999   2.199  1.00  0.00           H  
HETATM   69  H28 UNL     1       0.620   3.385   1.581  1.00  0.00           H  
HETATM   70  H29 UNL     1      -0.325   4.817   0.286  1.00  0.00           H  
HETATM   71  H30 UNL     1      -2.036   5.691  -1.191  1.00  0.00           H  
HETATM   72  H31 UNL     1      -3.808   4.199  -2.038  1.00  0.00           H  
HETATM   73  H32 UNL     1      -3.828   1.922  -1.384  1.00  0.00           H  
HETATM   74  H33 UNL     1      -3.843  -2.709   0.628  1.00  0.00           H  
HETATM   75  H34 UNL     1      -5.955  -3.430   1.664  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3    3   41
CONECT    3    4   45
CONECT    4    5    5   46
CONECT    5    6   40
CONECT    6    7    7    8    8
CONECT    6    9
CONECT    9   10   39
CONECT   10   11   47   48
CONECT   11   12   49   50
CONECT   12   13   51   52
CONECT   13   14   53   54
CONECT   14   15   25
CONECT   15   16   16   17   17
CONECT   15   18
CONECT   18   19   19   24
CONECT   19   20   55
CONECT   20   21   21   56
CONECT   21   22   23
CONECT   22   57   58   59
CONECT   23   24   24   60
CONECT   24   61
CONECT   25   26   26   30
CONECT   26   27   62
CONECT   27   28   28   63
CONECT   28   29   64
CONECT   29   30   30   65
CONECT   30   31
CONECT   31   32   66   67
CONECT   32   33
CONECT   33   34   68   69
CONECT   34   35   35   39
CONECT   35   36   70
CONECT   36   37   37   71
CONECT   37   38   72
CONECT   38   39   39   73
CONECT   40   41   41   74
CONECT   41   75
END

HMDB0250456
     RDKit          3D
Corrigendum
 75 79  0  0  0  0  0  0  0  0999 V2000
   -8.3702   -2.2229    1.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0827   -1.7990    0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9944   -0.6447    0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8189   -0.2261   -0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6743   -0.9393   -0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1358   -0.4844   -0.9769 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.4047   -1.8174   -1.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2647    0.0826   -2.3378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2546    0.5427    0.1377 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9154   -0.1051    1.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6778   -0.8536    1.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1669   -1.4205    0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5216   -0.7998   -0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9711   -0.7340   -1.0665 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148   -2.1836   -0.6773 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.3846   -2.7448   -1.9778 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8927   -3.2883   -0.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0294   -2.0278    0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8759   -2.2346    1.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9419   -2.0707    2.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1979   -1.6967    2.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3335   -1.5257    3.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3625   -1.4859    1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3055   -1.6468    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    0.3945   -1.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7090    0.1200   -2.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4576    1.0698   -3.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1355    2.3891   -2.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0713    2.6878   -2.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2911    1.7155   -1.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823    2.2983   -0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991    1.7711    0.5526 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0695    2.4405    1.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0598    2.7580    0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0754    4.1150   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0290    4.6512   -0.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0157    3.8234   -1.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9968    2.4992   -0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0262    1.9359   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7360   -2.0834    0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9214   -2.5244    1.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1859   -1.9313    0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4882   -1.7812    2.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3886   -3.3377    1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9299   -0.0867    0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8163    0.6776   -1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1006    0.6200    2.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7687   -0.8493    1.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017   -0.2332    2.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8703   -1.7356    2.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2095   -2.4861    0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531   -1.7244    1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0440    0.0644   -1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1759   -1.5626   -1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9034   -2.5452    2.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7889   -2.2424    3.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7051   -2.4913    3.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1802   -1.0118    2.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9972   -0.8468    4.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3540   -1.1878    0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4940   -1.4776   -0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0343   -0.8971   -2.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3096    0.7788   -3.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7041    3.1645   -3.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8235    3.7530   -2.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772    3.4064   -0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2209    2.3557   -1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137    1.9988    2.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6195    3.3850    1.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3246    4.8174    0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0358    5.6906   -1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8084    4.1987   -2.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8277    1.9217   -1.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8432   -2.7094    0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9554   -3.4303    1.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 14 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
  5 40  1  0
 40 41  2  0
 41  2  1  0
 39  9  1  0
 24 18  1  0
 30 25  1  0
 39 34  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  0
  4 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 19 55  1  0
 20 56  1  0
 22 57  1  0
 22 58  1  0
 22 59  1  0
 23 60  1  0
 24 61  1  0
 26 62  1  0
 27 63  1  0
 28 64  1  0
 29 65  1  0
 31 66  1  0
 31 67  1  0
 33 68  1  0
 33 69  1  0
 35 70  1  0
 36 71  1  0
 37 72  1  0
 38 73  1  0
 40 74  1  0
 41 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Corrigendum compound	HMDB

Chemical Formula

C₃₂H₃₄N₂O₅S₂

Average Molecular Weight

590.75

Monoisotopic Molecular Weight

590.190914551

IUPAC Name

11,16-bis(4-methylbenzenesulfonyl)-3-oxa-11,16-diazatricyclo[15.4.0.0^{5,10}]henicosa-1(21),5,7,9,17,19-hexaene

Traditional Name

11,16-bis(4-methylbenzenesulfonyl)-3-oxa-11,16-diazatricyclo[15.4.0.0^{5,10}]henicosa-1(21),5,7,9,17,19-hexaene

CAS Registry Number

Not Available

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N1CCCCN(C2=CC=CC=C2COCC2=CC=CC=C12)S(=O)(=O)C1=CC=C(C)C=C1

InChI Identifier

InChI=1S/C32H34N2O5S2/c1-25-13-17-29(18-14-25)40(35,36)33-21-7-8-22-34(41(37,38)30-19-15-26(2)16-20-30)32-12-6-4-10-28(32)24-39-23-27-9-3-5-11-31(27)33/h3-6,9-20H,7-8,21-24H2,1-2H3

InChI Key

XBSLHVDTLLLOEL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n,n-disubstituted p-toluenesulfonamides. These are p-toluenesulfonamide derivatives in which the sulfonamide moiety is N,N-disubstituted.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Toluenes

Direct Parent

N,N-disubstituted p-toluenesulfonamides

Alternative Parents

Substituents

N,n-disubstituted p-toluenesulfonamide
Benzenesulfonamide
Benzenesulfonyl group
Organosulfonic acid amide
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Oxacycle
Azacycle
Organoheterocyclic compound
Dialkyl ether
Ether
Organic oxygen compound
Organic nitrogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	4.47	ALOGPS
logP	6.43	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	83.99 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	163.32 m³·mol⁻¹	ChemAxon
Polarizability	64.22 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	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-2H]-	265.711	30932474
DeepCCS	[M+Na]+	240.865	30932474
AllCCS	[M+H]+	237.0	32859911
AllCCS	[M+H-H2O]+	235.7	32859911
AllCCS	[M+NH4]+	238.1	32859911
AllCCS	[M+Na]+	238.4	32859911
AllCCS	[M-H]-	217.2	32859911
AllCCS	[M+Na-2H]-	218.3	32859911
AllCCS	[M+HCOO]-	219.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Corrigendum	CC1=CC=C(C=C1)S(=O)(=O)N1CCCCN(C2=CC=CC=C2COCC2=CC=CC=C12)S(=O)(=O)C1=CC=C(C)C=C1	6909.9	Standard polar	33892256
Corrigendum	CC1=CC=C(C=C1)S(=O)(=O)N1CCCCN(C2=CC=CC=C2COCC2=CC=CC=C12)S(=O)(=O)C1=CC=C(C)C=C1	4785.0	Standard non polar	33892256
Corrigendum	CC1=CC=C(C=C1)S(=O)(=O)N1CCCCN(C2=CC=CC=C2COCC2=CC=CC=C12)S(=O)(=O)C1=CC=C(C)C=C1	4724.4	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corrigendum 10V, Positive-QTOF	splash10-0006-2000190000-56732deb377588030ea1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corrigendum 20V, Positive-QTOF	splash10-001u-6190400000-3021d2683d44c888e6c1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corrigendum 40V, Positive-QTOF	splash10-0006-9000000000-cb9ab0cbb61c2297855f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corrigendum 10V, Negative-QTOF	splash10-000i-0000090000-989f650eafd2cc34a79a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corrigendum 20V, Negative-QTOF	splash10-000i-0200290000-2a8d846f723e6f73c3c9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corrigendum 40V, Negative-QTOF	splash10-0a4i-4910010000-c9cbb67c3331b43247c6	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

Not Available

Chemspider ID

168959

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Erratum

METLIN ID

Not Available

PubChem Compound

194752

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 Corrigendum (HMDB0250456)

MOL for HMDB0250456 (Corrigendum)

3D MOL for HMDB0250456 (Corrigendum)

3D SDF for HMDB0250456 (Corrigendum)

3D-SDF for HMDB0250456 (Corrigendum)

PDB for HMDB0250456 (Corrigendum)

3D PDB for HMDB0250456 (Corrigendum)

SMILES for HMDB0250456 (Corrigendum)

INCHI for HMDB0250456 (Corrigendum)

Structure for HMDB0250456 (Corrigendum)

3D Structure for HMDB0250456 (Corrigendum)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra