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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 04:03:10 UTC

Update Date

2021-09-26 23:00:29 UTC

HMDB ID

HMDB0249542

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-Chloro-2-nitrobenzylalcohol

Description

Calcimycin, also known as antibiotic A23187, belongs to the class of organic compounds known as benzoxazoles. These are organic compounds containing a benzene fused to an oxazole ring Oxazole is five-membered aromatic ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively. Based on a literature review very few articles have been published on Calcimycin. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-chloro-2-nitrobenzylalcohol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Chloro-2-nitrobenzylalcohol 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

  Mrv1533004241504282D          

 38 42  0  0  0  0            999 V2000
    5.4623   -1.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7479   -1.1759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334   -1.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334   -2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3189   -2.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6045   -2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8198   -2.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3349   -2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0974   -1.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 33  2  0  0  0  0
 33 34  1  0  0  0  0
  6 34  1  0  0  0  0
 34 35  2  0  0  0  0
  3 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
M  END

HMDB0249542
     RDKit          3D
4-Chloro-2-nitrobenzylalcohol
 75 79  0  0  0  0  0  0  0  0999 V2000
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 38 75  1  0
M  END

  Mrv1533004241504282D          

 38 42  0  0  0  0            999 V2000
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    3.3189   -0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334    0.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6045    0.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 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
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 12 31  1  0  0  0  0
 31 32  1  0  0  0  0
  8 33  2  0  0  0  0
 33 34  1  0  0  0  0
  6 34  1  0  0  0  0
 34 35  2  0  0  0  0
  3 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249542

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC1=CC=C2OC(CC3OC4(CCC3C)OC(C(C)C(=O)C3=CC=CN3)C(C)CC4C)=NC2=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)

> <INCHI_KEY>
HIYAVKIYRIFSCZ-UHFFFAOYSA-N

> <FORMULA>
C29H37N3O6

> <MOLECULAR_WEIGHT>
523.63

> <EXACT_MASS>
523.268235923

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
56.124403063145884

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(methylamino)-2-({3,9,11-trimethyl-8-[1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-2-yl}methyl)-1,3-benzoxazole-4-carboxylic acid

> <ALOGPS_LOGP>
4.44

> <JCHEM_LOGP>
5.383631190333333

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.959028421952762

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.155226261597437

> <JCHEM_PKA_STRONGEST_BASIC>
1.675174478029608

> <JCHEM_POLAR_SURFACE_AREA>
126.68000000000002

> <JCHEM_REFRACTIVITY>
142.67200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcimycin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249542
     RDKit          3D
4-Chloro-2-nitrobenzylalcohol
 75 79  0  0  0  0  0  0  0  0999 V2000
   -8.9682   -2.7652    0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1697   -1.5763    0.6442 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8859   -1.4137    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4016   -2.4574   -0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1752   -2.4183   -1.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3556   -1.3227   -1.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1514   -1.0042   -1.5904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7789    0.1821   -1.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858    0.8616   -1.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001    0.4854   -0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307    1.1338   -0.7428 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3455    1.9854    0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744    2.6136    1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1330    1.4498    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8939    0.5381    0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0560   -0.8496    1.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3406    1.2885    0.7887 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2856    0.7730   -0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0598   -0.2998    0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9663   -1.3087    1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8273   -1.1210   -0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6661   -0.8964   -1.6966 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7215   -2.1453    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5118   -3.0111   -0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2051   -3.8221    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8349   -3.4485    1.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9487   -2.4458    1.3056 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0868    2.0108   -0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4335    1.8136   -1.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1825    2.8230   -1.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8974    3.1430   -0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8510    3.5137   -1.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8056    0.6151   -0.3867 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7950   -0.2933   -0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0603   -0.3330    0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4368    0.7932    1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6316    1.7622    1.1521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6195    0.9162    1.6994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0163   -2.8687   -0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5376   -3.6769    0.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0178   -2.5921    0.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5851   -0.8667    1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0374   -3.3223   -0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7853   -3.2158   -1.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0808    0.5648   -2.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283    1.9599   -1.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2167   -0.6122   -0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2552    3.3203    0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1564    3.1651    1.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7563    1.8098    2.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6968    0.8597    2.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9336    0.9754    0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7266   -1.6464    0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4749   -0.9301    2.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1043   -1.0986    1.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7700    0.4288   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6736    0.0351    1.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1202   -1.2943    0.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3842   -2.3332    1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6183   -1.0118    2.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5097   -2.9712   -1.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8980   -4.5937   -0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1908   -3.8832    2.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4849   -1.9499    2.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2021    2.5930    0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9968    1.0730   -0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    2.8057   -0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4910    1.5999   -2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7078    3.7784   -1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0316    2.3105   -2.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0199    4.0358   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540    2.6165   -2.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0794    3.8125   -1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    4.3780   -2.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7336    0.9754    2.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  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  1  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 18 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
  8 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 35  3  1  0
 34  6  1  0
 15 10  1  0
 27 23  1  0
 31 12  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  4 43  1  0
  5 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 16 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
 24 61  1  0
 25 62  1  0
 26 63  1  0
 27 64  1  0
 28 65  1  0
 29 66  1  0
 29 67  1  0
 29 68  1  0
 30 69  1  0
 30 70  1  0
 31 71  1  0
 32 72  1  0
 32 73  1  0
 32 74  1  0
 38 75  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      10.196  -2.965   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       8.863  -2.195   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       7.529  -2.965   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.529  -4.505   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.195  -5.275   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.862  -4.505   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.397  -4.981   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.492  -3.735   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.952  -3.735   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.182  -2.401   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.358  -2.401   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.128  -1.068   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.358   0.266   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.182   0.266   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.952  -1.068   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.492  -1.068   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.898  -2.401   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.438  -2.401   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.208  -3.735   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.748  -3.735   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.438  -5.069   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.898  -5.069   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.208  -6.402   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.582  -7.809   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.726  -8.840   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.060  -8.070   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      -6.740  -6.563   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      -5.208  -1.068   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.748  -1.068   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.438   0.266   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.898   0.266   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.128   1.600   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       3.397  -2.489   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       4.862  -2.965   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.195  -2.195   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.195  -0.655   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       7.529   0.115   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       4.862   0.115   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   35                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   34                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   33                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17   31                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15                                                            
CONECT   17   12   18                                                       
CONECT   18   17   19   28                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   23                                                       
CONECT   28   18   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   12   32                                                  
CONECT   32   31                                                            
CONECT   33    8   34                                                       
CONECT   34   33    6   35                                                  
CONECT   35   34    3   36                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

COMPND    HMDB0249543
HETATM    1  C1  UNL     1       9.050   2.258  -0.330  1.00  0.00           C  
HETATM    2  N1  UNL     1       7.672   2.547   0.083  1.00  0.00           N  
HETATM    3  C2  UNL     1       6.739   1.501   0.200  1.00  0.00           C  
HETATM    4  C3  UNL     1       7.150   0.182  -0.084  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.325  -0.898  -0.001  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.998  -0.667   0.390  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.977  -1.459   0.565  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.934  -0.783   0.937  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.628  -1.410   1.210  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.705  -1.509   0.040  1.00  0.00           C  
HETATM   11  O2  UNL     1      -0.453  -2.136   0.555  1.00  0.00           O  
HETATM   12  C9  UNL     1      -1.570  -1.842  -0.236  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.201  -1.864  -1.710  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.011  -2.719  -1.962  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.186  -2.358  -1.083  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.292  -1.724  -1.891  1.00  0.00           C  
HETATM   17  O3  UNL     1      -2.005  -0.594   0.177  1.00  0.00           O  
HETATM   18  C14 UNL     1      -3.298  -0.300  -0.246  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.526   1.149   0.124  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.399   1.349   1.605  1.00  0.00           C  
HETATM   21  C17 UNL     1      -4.752   1.733  -0.439  1.00  0.00           C  
HETATM   22  O4  UNL     1      -5.560   1.078  -1.137  1.00  0.00           O  
HETATM   23  C18 UNL     1      -5.054   3.135  -0.179  1.00  0.00           C  
HETATM   24  C19 UNL     1      -4.279   4.015   0.538  1.00  0.00           C  
HETATM   25  C20 UNL     1      -4.901   5.241   0.546  1.00  0.00           C  
HETATM   26  C21 UNL     1      -6.059   5.069  -0.179  1.00  0.00           C  
HETATM   27  N2  UNL     1      -6.143   3.800  -0.612  1.00  0.00           N  
HETATM   28  C22 UNL     1      -4.320  -1.229   0.323  1.00  0.00           C  
HETATM   29  C23 UNL     1      -5.264  -1.782  -0.754  1.00  0.00           C  
HETATM   30  C24 UNL     1      -3.601  -2.389   0.999  1.00  0.00           C  
HETATM   31  C25 UNL     1      -2.579  -2.927   0.012  1.00  0.00           C  
HETATM   32  C26 UNL     1      -1.951  -4.143   0.705  1.00  0.00           C  
HETATM   33  N3  UNL     1       3.262   0.492   1.015  1.00  0.00           N  
HETATM   34  C27 UNL     1       4.558   0.594   0.675  1.00  0.00           C  
HETATM   35  C28 UNL     1       5.449   1.677   0.575  1.00  0.00           C  
HETATM   36  C29 UNL     1       4.893   2.970   0.897  1.00  0.00           C  
HETATM   37  O5  UNL     1       5.548   4.020   0.857  1.00  0.00           O  
HETATM   38  O6  UNL     1       3.536   3.096   1.284  1.00  0.00           O  
HETATM   39  H1  UNL     1       9.606   3.210  -0.307  1.00  0.00           H  
HETATM   40  H2  UNL     1       9.072   1.763  -1.317  1.00  0.00           H  
HETATM   41  H3  UNL     1       9.513   1.588   0.400  1.00  0.00           H  
HETATM   42  H4  UNL     1       7.433   3.526   0.277  1.00  0.00           H  
HETATM   43  H5  UNL     1       8.178   0.055  -0.381  1.00  0.00           H  
HETATM   44  H6  UNL     1       6.614  -1.907  -0.212  1.00  0.00           H  
HETATM   45  H7  UNL     1       1.768  -2.429   1.621  1.00  0.00           H  
HETATM   46  H8  UNL     1       1.124  -0.806   1.989  1.00  0.00           H  
HETATM   47  H9  UNL     1       0.442  -0.489  -0.317  1.00  0.00           H  
HETATM   48  H10 UNL     1      -2.058  -2.304  -2.252  1.00  0.00           H  
HETATM   49  H11 UNL     1      -1.066  -0.847  -2.122  1.00  0.00           H  
HETATM   50  H12 UNL     1       0.317  -2.519  -3.030  1.00  0.00           H  
HETATM   51  H13 UNL     1      -0.235  -3.803  -1.938  1.00  0.00           H  
HETATM   52  H14 UNL     1       1.577  -3.321  -0.688  1.00  0.00           H  
HETATM   53  H15 UNL     1       3.197  -2.356  -1.909  1.00  0.00           H  
HETATM   54  H16 UNL     1       1.936  -1.674  -2.941  1.00  0.00           H  
HETATM   55  H17 UNL     1       2.487  -0.672  -1.600  1.00  0.00           H  
HETATM   56  H18 UNL     1      -3.271  -0.344  -1.372  1.00  0.00           H  
HETATM   57  H19 UNL     1      -2.663   1.701  -0.360  1.00  0.00           H  
HETATM   58  H20 UNL     1      -3.380   0.324   2.076  1.00  0.00           H  
HETATM   59  H21 UNL     1      -2.426   1.792   1.834  1.00  0.00           H  
HETATM   60  H22 UNL     1      -4.258   1.900   2.050  1.00  0.00           H  
HETATM   61  H23 UNL     1      -3.353   3.834   1.017  1.00  0.00           H  
HETATM   62  H24 UNL     1      -4.579   6.178   1.017  1.00  0.00           H  
HETATM   63  H25 UNL     1      -6.842   5.803  -0.413  1.00  0.00           H  
HETATM   64  H26 UNL     1      -6.895   3.351  -1.185  1.00  0.00           H  
HETATM   65  H27 UNL     1      -4.962  -0.768   1.102  1.00  0.00           H  
HETATM   66  H28 UNL     1      -4.934  -1.499  -1.772  1.00  0.00           H  
HETATM   67  H29 UNL     1      -5.255  -2.893  -0.633  1.00  0.00           H  
HETATM   68  H30 UNL     1      -6.313  -1.477  -0.571  1.00  0.00           H  
HETATM   69  H31 UNL     1      -4.373  -3.173   1.178  1.00  0.00           H  
HETATM   70  H32 UNL     1      -3.170  -2.024   1.924  1.00  0.00           H  
HETATM   71  H33 UNL     1      -3.131  -3.231  -0.900  1.00  0.00           H  
HETATM   72  H34 UNL     1      -1.523  -3.753   1.657  1.00  0.00           H  
HETATM   73  H35 UNL     1      -1.175  -4.617   0.112  1.00  0.00           H  
HETATM   74  H36 UNL     1      -2.811  -4.838   0.903  1.00  0.00           H  
HETATM   75  H37 UNL     1       3.413   3.546   2.199  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3   42
CONECT    3    4    4   35
CONECT    4    5   43
CONECT    5    6    6   44
CONECT    6    7   34
CONECT    7    8
CONECT    8    9   33   33
CONECT    9   10   45   46
CONECT   10   11   15   47
CONECT   11   12
CONECT   12   13   17   31
CONECT   13   14   48   49
CONECT   14   15   50   51
CONECT   15   16   52
CONECT   16   53   54   55
CONECT   17   18
CONECT   18   19   28   56
CONECT   19   20   21   57
CONECT   20   58   59   60
CONECT   21   22   22   23
CONECT   23   24   24   27
CONECT   24   25   61
CONECT   25   26   26   62
CONECT   26   27   63
CONECT   27   64
CONECT   28   29   30   65
CONECT   29   66   67   68
CONECT   30   31   69   70
CONECT   31   32   71
CONECT   32   72   73   74
CONECT   33   34
CONECT   34   35   35
CONECT   35   36
CONECT   36   37   37   38
CONECT   38   75
END

HMDB0249542
     RDKit          3D
4-Chloro-2-nitrobenzylalcohol
 75 79  0  0  0  0  0  0  0  0999 V2000
   -8.9682   -2.7652    0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1697   -1.5763    0.6442 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8859   -1.4137    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4016   -2.4574   -0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1752   -2.4183   -1.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3556   -1.3227   -1.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1514   -1.0042   -1.5904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7789    0.1821   -1.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858    0.8616   -1.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001    0.4854   -0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307    1.1338   -0.7428 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3455    1.9854    0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744    2.6136    1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1330    1.4498    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8939    0.5381    0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0560   -0.8496    1.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3406    1.2885    0.7887 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2856    0.7730   -0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0598   -0.2998    0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9663   -1.3087    1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8273   -1.1210   -0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6661   -0.8964   -1.6966 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7215   -2.1453    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5118   -3.0111   -0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2051   -3.8221    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8349   -3.4485    1.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9487   -2.4458    1.3056 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0868    2.0108   -0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4335    1.8136   -1.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1825    2.8230   -1.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8974    3.1430   -0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8510    3.5137   -1.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8056    0.6151   -0.3867 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7950   -0.2933   -0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0603   -0.3330    0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4368    0.7932    1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6316    1.7622    1.1521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6195    0.9162    1.6994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0163   -2.8687   -0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5376   -3.6769    0.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0178   -2.5921    0.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5851   -0.8667    1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0374   -3.3223   -0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7853   -3.2158   -1.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0808    0.5648   -2.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283    1.9599   -1.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2167   -0.6122   -0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2552    3.3203    0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1564    3.1651    1.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7563    1.8098    2.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6968    0.8597    2.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9336    0.9754    0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7266   -1.6464    0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4749   -0.9301    2.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1043   -1.0986    1.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7700    0.4288   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6736    0.0351    1.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1202   -1.2943    0.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3842   -2.3332    1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6183   -1.0118    2.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5097   -2.9712   -1.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8980   -4.5937   -0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1908   -3.8832    2.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4849   -1.9499    2.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2021    2.5930    0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9968    1.0730   -0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    2.8057   -0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4910    1.5999   -2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7078    3.7784   -1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0316    2.3105   -2.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0199    4.0358   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540    2.6165   -2.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0794    3.8125   -1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    4.3780   -2.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7336    0.9754    2.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  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  1  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 18 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
  8 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 35  3  1  0
 34  6  1  0
 15 10  1  0
 27 23  1  0
 31 12  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  4 43  1  0
  5 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 16 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
 24 61  1  0
 25 62  1  0
 26 63  1  0
 27 64  1  0
 28 65  1  0
 29 66  1  0
 29 67  1  0
 29 68  1  0
 30 69  1  0
 30 70  1  0
 31 71  1  0
 32 72  1  0
 32 73  1  0
 32 74  1  0
 38 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
a23187, Antibiotic	MeSH
Antibiotic a23187	MeSH
5-(Methylamino)-2-({3,9,11-trimethyl-8-[1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-2-yl}methyl)-1,3-benzoxazole-4-carboxylate	Generator

Chemical Formula

C₂₉H₃₇N₃O₆

Average Molecular Weight

523.63

Monoisotopic Molecular Weight

523.268235923

IUPAC Name

5-(methylamino)-2-({3,9,11-trimethyl-8-[1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-2-yl}methyl)-1,3-benzoxazole-4-carboxylic acid

Traditional Name

calcimycin

CAS Registry Number

Not Available

SMILES

CNC1=CC=C2OC(CC3OC4(CCC3C)OC(C(C)C(=O)C3=CC=CN3)C(C)CC4C)=NC2=C1C(O)=O

InChI Identifier

InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)

InChI Key

HIYAVKIYRIFSCZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoxazoles. These are organic compounds containing a benzene fused to an oxazole ring Oxazole is five-membered aromatic ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzoxazoles

Sub Class

Not Available

Direct Parent

Benzoxazoles

Alternative Parents

Substituents

Benzoxazole
Aryl alkyl ketone
Aryl ketone
Ketal
Secondary aliphatic/aromatic amine
Oxane
Substituted pyrrole
Benzenoid
Azole
Oxazole
Pyrrole
Heteroaromatic compound
Vinylogous amide
Amino acid or derivatives
Ketone
Amino acid
Acetal
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Secondary amine
Oxacycle
Azacycle
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Amine
Organic oxygen compound
Organic nitrogen compound
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	4.44	ALOGPS
logP	5.38	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	4.16	ChemAxon
pKa (Strongest Basic)	1.68	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	126.68 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	142.67 m³·mol⁻¹	ChemAxon
Polarizability	56.12 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	223.369	30932474
DeepCCS	[M-H]-	220.974	30932474
DeepCCS	[M-2H]-	253.857	30932474
DeepCCS	[M+Na]+	229.307	30932474
AllCCS	[M+H]+	227.5	32859911
AllCCS	[M+H-H2O]+	225.8	32859911
AllCCS	[M+NH4]+	229.0	32859911
AllCCS	[M+Na]+	229.4	32859911
AllCCS	[M-H]-	220.6	32859911
AllCCS	[M+Na-2H]-	222.6	32859911
AllCCS	[M+HCOO]-	225.0	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Chloro-2-nitrobenzylalcohol,1TMS,isomer #1	CNC1=CC=C2OC(CC3OC4(CCC3C)OC(C(C)C(=O)C3=CC=C[NH]3)C(C)CC4C)=NC2=C1C(=O)O[Si](C)(C)C	4273.9	Semi standard non polar	33892256
4-Chloro-2-nitrobenzylalcohol,1TMS,isomer #1	CNC1=CC=C2OC(CC3OC4(CCC3C)OC(C(C)C(=O)C3=CC=C[NH]3)C(C)CC4C)=NC2=C1C(=O)O[Si](C)(C)C	3990.9	Standard non polar	33892256
4-Chloro-2-nitrobenzylalcohol,1TMS,isomer #1	CNC1=CC=C2OC(CC3OC4(CCC3C)OC(C(C)C(=O)C3=CC=C[NH]3)C(C)CC4C)=NC2=C1C(=O)O[Si](C)(C)C	5172.8	Standard polar	33892256
4-Chloro-2-nitrobenzylalcohol,1TMS,isomer #2	CC1CCC2(OC1CC1=NC3=C(C(=O)O)C(N(C)[Si](C)(C)C)=CC=C3O1)OC(C(C)C(=O)C1=CC=C[NH]1)C(C)CC2C	4197.0	Semi standard non polar	33892256
4-Chloro-2-nitrobenzylalcohol,1TMS,isomer #2	CC1CCC2(OC1CC1=NC3=C(C(=O)O)C(N(C)[Si](C)(C)C)=CC=C3O1)OC(C(C)C(=O)C1=CC=C[NH]1)C(C)CC2C	4030.5	Standard non polar	33892256
4-Chloro-2-nitrobenzylalcohol,1TMS,isomer #2	CC1CCC2(OC1CC1=NC3=C(C(=O)O)C(N(C)[Si](C)(C)C)=CC=C3O1)OC(C(C)C(=O)C1=CC=C[NH]1)C(C)CC2C	5071.2	Standard polar	33892256
4-Chloro-2-nitrobenzylalcohol,1TMS,isomer #3	CNC1=CC=C2OC(CC3OC4(CCC3C)OC(C(C)C(=O)C3=CC=CN3[Si](C)(C)C)C(C)CC4C)=NC2=C1C(=O)O	4409.1	Semi standard non polar	33892256
4-Chloro-2-nitrobenzylalcohol,1TMS,isomer #3	CNC1=CC=C2OC(CC3OC4(CCC3C)OC(C(C)C(=O)C3=CC=CN3[Si](C)(C)C)C(C)CC4C)=NC2=C1C(=O)O	4061.2	Standard non polar	33892256
4-Chloro-2-nitrobenzylalcohol,1TMS,isomer #3	CNC1=CC=C2OC(CC3OC4(CCC3C)OC(C(C)C(=O)C3=CC=CN3[Si](C)(C)C)C(C)CC4C)=NC2=C1C(=O)O	5170.7	Standard polar	33892256
4-Chloro-2-nitrobenzylalcohol,2TMS,isomer #1	CC1CCC2(OC1CC1=NC3=C(C(=O)O[Si](C)(C)C)C(N(C)[Si](C)(C)C)=CC=C3O1)OC(C(C)C(=O)C1=CC=C[NH]1)C(C)CC2C	4110.1	Semi standard non polar	33892256
4-Chloro-2-nitrobenzylalcohol,2TMS,isomer #1	CC1CCC2(OC1CC1=NC3=C(C(=O)O[Si](C)(C)C)C(N(C)[Si](C)(C)C)=CC=C3O1)OC(C(C)C(=O)C1=CC=C[NH]1)C(C)CC2C	3995.8	Standard non polar	33892256
4-Chloro-2-nitrobenzylalcohol,2TMS,isomer #1	CC1CCC2(OC1CC1=NC3=C(C(=O)O[Si](C)(C)C)C(N(C)[Si](C)(C)C)=CC=C3O1)OC(C(C)C(=O)C1=CC=C[NH]1)C(C)CC2C	4900.9	Standard polar	33892256
4-Chloro-2-nitrobenzylalcohol,2TMS,isomer #2	CNC1=CC=C2OC(CC3OC4(CCC3C)OC(C(C)C(=O)C3=CC=CN3[Si](C)(C)C)C(C)CC4C)=NC2=C1C(=O)O[Si](C)(C)C	4346.1	Semi standard non polar	33892256
4-Chloro-2-nitrobenzylalcohol,2TMS,isomer #2	CNC1=CC=C2OC(CC3OC4(CCC3C)OC(C(C)C(=O)C3=CC=CN3[Si](C)(C)C)C(C)CC4C)=NC2=C1C(=O)O[Si](C)(C)C	4070.8	Standard non polar	33892256
4-Chloro-2-nitrobenzylalcohol,2TMS,isomer #2	CNC1=CC=C2OC(CC3OC4(CCC3C)OC(C(C)C(=O)C3=CC=CN3[Si](C)(C)C)C(C)CC4C)=NC2=C1C(=O)O[Si](C)(C)C	5022.8	Standard polar	33892256
4-Chloro-2-nitrobenzylalcohol,2TMS,isomer #3	CC1CCC2(OC1CC1=NC3=C(C(=O)O)C(N(C)[Si](C)(C)C)=CC=C3O1)OC(C(C)C(=O)C1=CC=CN1[Si](C)(C)C)C(C)CC2C	4260.3	Semi standard non polar	33892256
4-Chloro-2-nitrobenzylalcohol,2TMS,isomer #3	CC1CCC2(OC1CC1=NC3=C(C(=O)O)C(N(C)[Si](C)(C)C)=CC=C3O1)OC(C(C)C(=O)C1=CC=CN1[Si](C)(C)C)C(C)CC2C	4103.5	Standard non polar	33892256
4-Chloro-2-nitrobenzylalcohol,2TMS,isomer #3	CC1CCC2(OC1CC1=NC3=C(C(=O)O)C(N(C)[Si](C)(C)C)=CC=C3O1)OC(C(C)C(=O)C1=CC=CN1[Si](C)(C)C)C(C)CC2C	4936.4	Standard polar	33892256
4-Chloro-2-nitrobenzylalcohol,3TMS,isomer #1	CC1CCC2(OC1CC1=NC3=C(C(=O)O[Si](C)(C)C)C(N(C)[Si](C)(C)C)=CC=C3O1)OC(C(C)C(=O)C1=CC=CN1[Si](C)(C)C)C(C)CC2C	4208.7	Semi standard non polar	33892256
4-Chloro-2-nitrobenzylalcohol,3TMS,isomer #1	CC1CCC2(OC1CC1=NC3=C(C(=O)O[Si](C)(C)C)C(N(C)[Si](C)(C)C)=CC=C3O1)OC(C(C)C(=O)C1=CC=CN1[Si](C)(C)C)C(C)CC2C	4065.0	Standard non polar	33892256
4-Chloro-2-nitrobenzylalcohol,3TMS,isomer #1	CC1CCC2(OC1CC1=NC3=C(C(=O)O[Si](C)(C)C)C(N(C)[Si](C)(C)C)=CC=C3O1)OC(C(C)C(=O)C1=CC=CN1[Si](C)(C)C)C(C)CC2C	4776.6	Standard polar	33892256
4-Chloro-2-nitrobenzylalcohol,1TBDMS,isomer #1	CNC1=CC=C2OC(CC3OC4(CCC3C)OC(C(C)C(=O)C3=CC=C[NH]3)C(C)CC4C)=NC2=C1C(=O)O[Si](C)(C)C(C)(C)C	4446.8	Semi standard non polar	33892256
4-Chloro-2-nitrobenzylalcohol,1TBDMS,isomer #1	CNC1=CC=C2OC(CC3OC4(CCC3C)OC(C(C)C(=O)C3=CC=C[NH]3)C(C)CC4C)=NC2=C1C(=O)O[Si](C)(C)C(C)(C)C	4190.7	Standard non polar	33892256
4-Chloro-2-nitrobenzylalcohol,1TBDMS,isomer #1	CNC1=CC=C2OC(CC3OC4(CCC3C)OC(C(C)C(=O)C3=CC=C[NH]3)C(C)CC4C)=NC2=C1C(=O)O[Si](C)(C)C(C)(C)C	5235.4	Standard polar	33892256
4-Chloro-2-nitrobenzylalcohol,1TBDMS,isomer #2	CC1CCC2(OC1CC1=NC3=C(C(=O)O)C(N(C)[Si](C)(C)C(C)(C)C)=CC=C3O1)OC(C(C)C(=O)C1=CC=C[NH]1)C(C)CC2C	4406.1	Semi standard non polar	33892256
4-Chloro-2-nitrobenzylalcohol,1TBDMS,isomer #2	CC1CCC2(OC1CC1=NC3=C(C(=O)O)C(N(C)[Si](C)(C)C(C)(C)C)=CC=C3O1)OC(C(C)C(=O)C1=CC=C[NH]1)C(C)CC2C	4234.4	Standard non polar	33892256
4-Chloro-2-nitrobenzylalcohol,1TBDMS,isomer #2	CC1CCC2(OC1CC1=NC3=C(C(=O)O)C(N(C)[Si](C)(C)C(C)(C)C)=CC=C3O1)OC(C(C)C(=O)C1=CC=C[NH]1)C(C)CC2C	5169.1	Standard polar	33892256
4-Chloro-2-nitrobenzylalcohol,1TBDMS,isomer #3	CNC1=CC=C2OC(CC3OC4(CCC3C)OC(C(C)C(=O)C3=CC=CN3[Si](C)(C)C(C)(C)C)C(C)CC4C)=NC2=C1C(=O)O	4628.6	Semi standard non polar	33892256
4-Chloro-2-nitrobenzylalcohol,1TBDMS,isomer #3	CNC1=CC=C2OC(CC3OC4(CCC3C)OC(C(C)C(=O)C3=CC=CN3[Si](C)(C)C(C)(C)C)C(C)CC4C)=NC2=C1C(=O)O	4235.3	Standard non polar	33892256
4-Chloro-2-nitrobenzylalcohol,1TBDMS,isomer #3	CNC1=CC=C2OC(CC3OC4(CCC3C)OC(C(C)C(=O)C3=CC=CN3[Si](C)(C)C(C)(C)C)C(C)CC4C)=NC2=C1C(=O)O	5233.9	Standard polar	33892256
4-Chloro-2-nitrobenzylalcohol,2TBDMS,isomer #1	CC1CCC2(OC1CC1=NC3=C(C(=O)O[Si](C)(C)C(C)(C)C)C(N(C)[Si](C)(C)C(C)(C)C)=CC=C3O1)OC(C(C)C(=O)C1=CC=C[NH]1)C(C)CC2C	4501.3	Semi standard non polar	33892256
4-Chloro-2-nitrobenzylalcohol,2TBDMS,isomer #1	CC1CCC2(OC1CC1=NC3=C(C(=O)O[Si](C)(C)C(C)(C)C)C(N(C)[Si](C)(C)C(C)(C)C)=CC=C3O1)OC(C(C)C(=O)C1=CC=C[NH]1)C(C)CC2C	4400.1	Standard non polar	33892256
4-Chloro-2-nitrobenzylalcohol,2TBDMS,isomer #1	CC1CCC2(OC1CC1=NC3=C(C(=O)O[Si](C)(C)C(C)(C)C)C(N(C)[Si](C)(C)C(C)(C)C)=CC=C3O1)OC(C(C)C(=O)C1=CC=C[NH]1)C(C)CC2C	5034.6	Standard polar	33892256
4-Chloro-2-nitrobenzylalcohol,2TBDMS,isomer #2	CNC1=CC=C2OC(CC3OC4(CCC3C)OC(C(C)C(=O)C3=CC=CN3[Si](C)(C)C(C)(C)C)C(C)CC4C)=NC2=C1C(=O)O[Si](C)(C)C(C)(C)C	4712.4	Semi standard non polar	33892256
4-Chloro-2-nitrobenzylalcohol,2TBDMS,isomer #2	CNC1=CC=C2OC(CC3OC4(CCC3C)OC(C(C)C(=O)C3=CC=CN3[Si](C)(C)C(C)(C)C)C(C)CC4C)=NC2=C1C(=O)O[Si](C)(C)C(C)(C)C	4440.9	Standard non polar	33892256
4-Chloro-2-nitrobenzylalcohol,2TBDMS,isomer #2	CNC1=CC=C2OC(CC3OC4(CCC3C)OC(C(C)C(=O)C3=CC=CN3[Si](C)(C)C(C)(C)C)C(C)CC4C)=NC2=C1C(=O)O[Si](C)(C)C(C)(C)C	5113.1	Standard polar	33892256
4-Chloro-2-nitrobenzylalcohol,2TBDMS,isomer #3	CC1CCC2(OC1CC1=NC3=C(C(=O)O)C(N(C)[Si](C)(C)C(C)(C)C)=CC=C3O1)OC(C(C)C(=O)C1=CC=CN1[Si](C)(C)C(C)(C)C)C(C)CC2C	4676.9	Semi standard non polar	33892256
4-Chloro-2-nitrobenzylalcohol,2TBDMS,isomer #3	CC1CCC2(OC1CC1=NC3=C(C(=O)O)C(N(C)[Si](C)(C)C(C)(C)C)=CC=C3O1)OC(C(C)C(=O)C1=CC=CN1[Si](C)(C)C(C)(C)C)C(C)CC2C	4470.2	Standard non polar	33892256
4-Chloro-2-nitrobenzylalcohol,2TBDMS,isomer #3	CC1CCC2(OC1CC1=NC3=C(C(=O)O)C(N(C)[Si](C)(C)C(C)(C)C)=CC=C3O1)OC(C(C)C(=O)C1=CC=CN1[Si](C)(C)C(C)(C)C)C(C)CC2C	5061.2	Standard polar	33892256
4-Chloro-2-nitrobenzylalcohol,3TBDMS,isomer #1	CC1CCC2(OC1CC1=NC3=C(C(=O)O[Si](C)(C)C(C)(C)C)C(N(C)[Si](C)(C)C(C)(C)C)=CC=C3O1)OC(C(C)C(=O)C1=CC=CN1[Si](C)(C)C(C)(C)C)C(C)CC2C	4789.7	Semi standard non polar	33892256
4-Chloro-2-nitrobenzylalcohol,3TBDMS,isomer #1	CC1CCC2(OC1CC1=NC3=C(C(=O)O[Si](C)(C)C(C)(C)C)C(N(C)[Si](C)(C)C(C)(C)C)=CC=C3O1)OC(C(C)C(=O)C1=CC=CN1[Si](C)(C)C(C)(C)C)C(C)CC2C	4620.1	Standard non polar	33892256
4-Chloro-2-nitrobenzylalcohol,3TBDMS,isomer #1	CC1CCC2(OC1CC1=NC3=C(C(=O)O[Si](C)(C)C(C)(C)C)C(N(C)[Si](C)(C)C(C)(C)C)=CC=C3O1)OC(C(C)C(=O)C1=CC=CN1[Si](C)(C)C(C)(C)C)C(C)CC2C	4915.9	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Chloro-2-nitrobenzylalcohol 10V, Positive-QTOF	splash10-00di-0000090000-a526a380917aa5780d60	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Chloro-2-nitrobenzylalcohol 20V, Positive-QTOF	splash10-0a4i-1302390000-ddeebc961670801ac00b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Chloro-2-nitrobenzylalcohol 40V, Positive-QTOF	splash10-0a4m-6937400000-339c87ba4e0bc938af97	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Chloro-2-nitrobenzylalcohol 10V, Negative-QTOF	splash10-00di-0000090000-c38d7f075d06230d93d1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Chloro-2-nitrobenzylalcohol 20V, Negative-QTOF	splash10-0fk9-1122290000-8db872ad90f0c4ec1761	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Chloro-2-nitrobenzylalcohol 40V, Negative-QTOF	splash10-00vi-5336940000-cfda0219617f3f05674c	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

1883

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

A23187

METLIN ID

Not Available

PubChem Compound

1959

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 4-Chloro-2-nitrobenzylalcohol (HMDB0249542)

MOL for HMDB0249542 (4-Chloro-2-nitrobenzylalcohol)

3D MOL for HMDB0249542 (4-Chloro-2-nitrobenzylalcohol)

3D SDF for HMDB0249542 (4-Chloro-2-nitrobenzylalcohol)

3D-SDF for HMDB0249542 (4-Chloro-2-nitrobenzylalcohol)

PDB for HMDB0249542 (4-Chloro-2-nitrobenzylalcohol)

3D PDB for HMDB0249542 (4-Chloro-2-nitrobenzylalcohol)

SMILES for HMDB0249542 (4-Chloro-2-nitrobenzylalcohol)

INCHI for HMDB0249542 (4-Chloro-2-nitrobenzylalcohol)

Structure for HMDB0249542 (4-Chloro-2-nitrobenzylalcohol)

3D Structure for HMDB0249542 (4-Chloro-2-nitrobenzylalcohol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra