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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:21:06 UTC

Update Date

2021-09-26 23:00:39 UTC

HMDB ID

HMDB0249647

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Carbosulfan

Description

Carbosulfan belongs to the class of organic compounds known as coumarans. Coumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring. Based on a literature review very few articles have been published on Carbosulfan. This compound has been identified in human blood as reported by (PMID: 31557052 ). Carbosulfan is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Carbosulfan 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

  Mrv0541 02241204132D          

 26 27  0  0  0  0            999 V2000
   -1.6203   -3.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101   -2.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700   -3.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -3.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802   -4.0145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101   -4.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700   -5.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0802   -5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903   -3.8586    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -4.4823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604   -5.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405   -4.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106   -3.5468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7806   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908   -4.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6709   -3.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2110   -4.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9410   -5.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3396   -5.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7758   -6.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4338   -7.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3496   -7.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0288   -6.2364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1308   -5.4177    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  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
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 16 26  1  0  0  0  0
 20 26  2  0  0  0  0
M  END

HMDB0249647
     RDKit          3D
Carbosulfan
 58 59  0  0  0  0  0  0  0  0999 V2000
   -3.2547    4.1413   -0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2267    3.2579    0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7001    1.8620    0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4052    1.1501   -0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8525   -0.1706   -0.2483 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8375   -1.0618    0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2434   -2.4256    0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2651   -3.3541    1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4593   -3.5541    0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2141   -0.8504   -1.7474 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5016   -1.1029   -1.5942 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191   -2.3759   -1.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3317   -0.0308   -1.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1621    1.0645   -0.7486 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7006   -0.1784   -1.0668 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5476    0.7960   -0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3449    2.1171   -0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2390    3.0786   -0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433    2.7039    0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5642    1.3686    0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6770    0.4166    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161   -0.8537    0.5170 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5543   -0.7175    0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9404   -0.4838   -0.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2303   -1.8575    1.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6311    0.5943    1.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7749    4.7795    0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8312    4.8579   -0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4484    3.6322   -0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5709    3.7151    1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1326    3.1463   -0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5372    1.3112    1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8764    1.8762    1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3560    1.0017   -1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7583    1.7428   -1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6893   -1.1317   -0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1440   -0.6544    1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3874   -2.3729    1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8696   -2.9044   -0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5771   -2.8784    2.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7425   -4.3246    1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2701   -2.8537    0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8043   -4.6103    0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2030   -3.4329   -0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3288   -2.4071   -2.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1035   -2.4834   -1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5055   -3.2270   -1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5065    2.4966   -1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0725    4.1273   -0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0248    3.4320    0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7004    0.3448   -0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0878   -0.1637   -1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3366   -1.4221   -1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4748   -2.6628    1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7226   -1.6067    2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9970   -2.3139    0.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2971    0.3914    2.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6091    1.0612    1.2207 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  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  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  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 21 16  1  0
 26 20  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
  9 44  1  0
 12 45  1  0
 12 46  1  0
 12 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 24 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
 25 55  1  0
 25 56  1  0
 26 57  1  0
 26 58  1  0
M  END

  Mrv0541 02241204132D          

 26 27  0  0  0  0            999 V2000
   -1.6203   -3.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101   -2.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700   -3.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -3.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802   -4.0145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101   -4.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700   -5.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0802   -5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903   -3.8586    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -4.4823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604   -5.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405   -4.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106   -3.5468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7806   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908   -4.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6709   -3.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2110   -4.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9410   -5.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3396   -5.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7758   -6.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4338   -7.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3496   -7.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0288   -6.2364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1308   -5.4177    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  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
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 16 26  1  0  0  0  0
 20 26  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249647

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCN(CCCC)SN(C)C(=O)OC1=CC=CC2=C1OC(C)(C)C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H32N2O3S/c1-6-8-13-22(14-9-7-2)26-21(5)19(23)24-17-12-10-11-16-15-20(3,4)25-18(16)17/h10-12H,6-9,13-15H2,1-5H3

> <INCHI_KEY>
JLQUFIHWVLZVTJ-UHFFFAOYSA-N

> <FORMULA>
C20H32N2O3S

> <MOLECULAR_WEIGHT>
380.545

> <EXACT_MASS>
380.21336359

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
43.87563539696951

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl N-[(dibutylamino)sulfanyl]-N-methylcarbamate

> <ALOGPS_LOGP>
5.24

> <JCHEM_LOGP>
5.161497286

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.3820196135487683

> <JCHEM_POLAR_SURFACE_AREA>
42.010000000000005

> <JCHEM_REFRACTIVITY>
106.19

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carbosulfan

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249647
     RDKit          3D
Carbosulfan
 58 59  0  0  0  0  0  0  0  0999 V2000
   -3.2547    4.1413   -0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2267    3.2579    0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7001    1.8620    0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4052    1.1501   -0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8525   -0.1706   -0.2483 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8375   -1.0618    0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2434   -2.4256    0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2651   -3.3541    1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4593   -3.5541    0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2141   -0.8504   -1.7474 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5016   -1.1029   -1.5942 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191   -2.3759   -1.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3317   -0.0308   -1.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1621    1.0645   -0.7486 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7006   -0.1784   -1.0668 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5476    0.7960   -0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3449    2.1171   -0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2390    3.0786   -0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433    2.7039    0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5642    1.3686    0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6770    0.4166    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161   -0.8537    0.5170 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5543   -0.7175    0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9404   -0.4838   -0.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2303   -1.8575    1.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6311    0.5943    1.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7749    4.7795    0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8312    4.8579   -0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4484    3.6322   -0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5709    3.7151    1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1326    3.1463   -0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5372    1.3112    1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8764    1.8762    1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3560    1.0017   -1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7583    1.7428   -1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6893   -1.1317   -0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1440   -0.6544    1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3874   -2.3729    1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8696   -2.9044   -0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5771   -2.8784    2.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7425   -4.3246    1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2701   -2.8537    0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8043   -4.6103    0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2030   -3.4329   -0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3288   -2.4071   -2.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1035   -2.4834   -1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5055   -3.2270   -1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5065    2.4966   -1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0725    4.1273   -0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0248    3.4320    0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7004    0.3448   -0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0878   -0.1637   -1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3366   -1.4221   -1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4748   -2.6628    1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7226   -1.6067    2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9970   -2.3139    0.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2971    0.3914    2.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6091    1.0612    1.2207 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  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  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  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 21 16  1  0
 26 20  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
  9 44  1  0
 12 45  1  0
 12 46  1  0
 12 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 24 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
 25 55  1  0
 25 56  1  0
 26 57  1  0
 26 58  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -3.025  -5.748   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.512  -5.457   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.504  -6.621   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.008  -6.330   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.016  -7.494   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.512  -8.949   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.504 -10.695   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.016 -10.986   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0       3.529  -7.203   0.000  0.00  0.00           S+0
HETATM   11  N   UNK     0       4.537  -8.367   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       4.033  -9.822   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.049  -8.076   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.553  -6.621   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       7.057  -9.240   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.569  -8.949   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.073  -7.494   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.586  -7.203   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.594  -8.367   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.090  -9.822   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.834 -11.170   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.781 -12.295   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.010 -13.224   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.986 -13.613   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.387 -11.641   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.577 -10.113   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    5   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   26                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26                                                       
CONECT   26   25   16   20                                                  
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0249647
HETATM    1  C1  UNL     1      -3.255   4.141  -0.153  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.227   3.258   0.556  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.700   1.862   0.787  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.405   1.150  -0.499  1.00  0.00           C  
HETATM    5  N1  UNL     1      -2.852  -0.171  -0.248  1.00  0.00           N  
HETATM    6  C5  UNL     1      -3.837  -1.062   0.343  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.243  -2.426   0.607  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.265  -3.354   1.223  1.00  0.00           C  
HETATM    9  C8  UNL     1      -5.459  -3.554   0.315  1.00  0.00           C  
HETATM   10  S1  UNL     1      -2.214  -0.850  -1.747  1.00  0.00           S  
HETATM   11  N2  UNL     1      -0.502  -1.103  -1.594  1.00  0.00           N  
HETATM   12  C9  UNL     1       0.119  -2.376  -1.914  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.332  -0.031  -1.120  1.00  0.00           C  
HETATM   14  O1  UNL     1      -0.162   1.065  -0.749  1.00  0.00           O  
HETATM   15  O2  UNL     1       1.701  -0.178  -1.067  1.00  0.00           O  
HETATM   16  C11 UNL     1       2.548   0.796  -0.621  1.00  0.00           C  
HETATM   17  C12 UNL     1       2.345   2.117  -0.872  1.00  0.00           C  
HETATM   18  C13 UNL     1       3.239   3.079  -0.400  1.00  0.00           C  
HETATM   19  C14 UNL     1       4.343   2.704   0.328  1.00  0.00           C  
HETATM   20  C15 UNL     1       4.564   1.369   0.591  1.00  0.00           C  
HETATM   21  C16 UNL     1       3.677   0.417   0.124  1.00  0.00           C  
HETATM   22  O3  UNL     1       4.116  -0.854   0.517  1.00  0.00           O  
HETATM   23  C17 UNL     1       5.554  -0.718   0.530  1.00  0.00           C  
HETATM   24  C18 UNL     1       5.940  -0.484  -0.911  1.00  0.00           C  
HETATM   25  C19 UNL     1       6.230  -1.858   1.191  1.00  0.00           C  
HETATM   26  C20 UNL     1       5.631   0.594   1.323  1.00  0.00           C  
HETATM   27  H1  UNL     1      -2.775   4.780   0.643  1.00  0.00           H  
HETATM   28  H2  UNL     1      -3.831   4.858  -0.784  1.00  0.00           H  
HETATM   29  H3  UNL     1      -2.448   3.632  -0.698  1.00  0.00           H  
HETATM   30  H4  UNL     1      -4.571   3.715   1.493  1.00  0.00           H  
HETATM   31  H5  UNL     1      -5.133   3.146  -0.118  1.00  0.00           H  
HETATM   32  H6  UNL     1      -4.537   1.311   1.319  1.00  0.00           H  
HETATM   33  H7  UNL     1      -2.876   1.876   1.490  1.00  0.00           H  
HETATM   34  H8  UNL     1      -4.356   1.002  -1.100  1.00  0.00           H  
HETATM   35  H9  UNL     1      -2.758   1.743  -1.165  1.00  0.00           H  
HETATM   36  H10 UNL     1      -4.689  -1.132  -0.335  1.00  0.00           H  
HETATM   37  H11 UNL     1      -4.144  -0.654   1.318  1.00  0.00           H  
HETATM   38  H12 UNL     1      -2.387  -2.373   1.306  1.00  0.00           H  
HETATM   39  H13 UNL     1      -2.870  -2.904  -0.324  1.00  0.00           H  
HETATM   40  H14 UNL     1      -4.577  -2.878   2.180  1.00  0.00           H  
HETATM   41  H15 UNL     1      -3.742  -4.325   1.432  1.00  0.00           H  
HETATM   42  H16 UNL     1      -6.270  -2.854   0.654  1.00  0.00           H  
HETATM   43  H17 UNL     1      -5.804  -4.610   0.493  1.00  0.00           H  
HETATM   44  H18 UNL     1      -5.203  -3.433  -0.747  1.00  0.00           H  
HETATM   45  H19 UNL     1       0.329  -2.407  -2.988  1.00  0.00           H  
HETATM   46  H20 UNL     1       1.104  -2.483  -1.377  1.00  0.00           H  
HETATM   47  H21 UNL     1      -0.505  -3.227  -1.542  1.00  0.00           H  
HETATM   48  H22 UNL     1       1.507   2.497  -1.437  1.00  0.00           H  
HETATM   49  H23 UNL     1       3.072   4.127  -0.602  1.00  0.00           H  
HETATM   50  H24 UNL     1       5.025   3.432   0.688  1.00  0.00           H  
HETATM   51  H25 UNL     1       6.700   0.345  -0.994  1.00  0.00           H  
HETATM   52  H26 UNL     1       5.088  -0.164  -1.546  1.00  0.00           H  
HETATM   53  H27 UNL     1       6.337  -1.422  -1.362  1.00  0.00           H  
HETATM   54  H28 UNL     1       5.475  -2.663   1.346  1.00  0.00           H  
HETATM   55  H29 UNL     1       6.723  -1.607   2.158  1.00  0.00           H  
HETATM   56  H30 UNL     1       6.997  -2.314   0.503  1.00  0.00           H  
HETATM   57  H31 UNL     1       5.297   0.391   2.336  1.00  0.00           H  
HETATM   58  H32 UNL     1       6.609   1.061   1.221  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6   10
CONECT    6    7   36   37
CONECT    7    8   38   39
CONECT    8    9   40   41
CONECT    9   42   43   44
CONECT   10   11
CONECT   11   12   13
CONECT   12   45   46   47
CONECT   13   14   14   15
CONECT   15   16
CONECT   16   17   17   21
CONECT   17   18   48
CONECT   18   19   19   49
CONECT   19   20   50
CONECT   20   21   21   26
CONECT   21   22
CONECT   22   23
CONECT   23   24   25   26
CONECT   24   51   52   53
CONECT   25   54   55   56
CONECT   26   57   58
END

HMDB0249647
     RDKit          3D
Carbosulfan
 58 59  0  0  0  0  0  0  0  0999 V2000
   -3.2547    4.1413   -0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2267    3.2579    0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7001    1.8620    0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4052    1.1501   -0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8525   -0.1706   -0.2483 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8375   -1.0618    0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2434   -2.4256    0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2651   -3.3541    1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4593   -3.5541    0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2141   -0.8504   -1.7474 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5016   -1.1029   -1.5942 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191   -2.3759   -1.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3317   -0.0308   -1.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1621    1.0645   -0.7486 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7006   -0.1784   -1.0668 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5476    0.7960   -0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3449    2.1171   -0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2390    3.0786   -0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433    2.7039    0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5642    1.3686    0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6770    0.4166    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161   -0.8537    0.5170 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5543   -0.7175    0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9404   -0.4838   -0.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2303   -1.8575    1.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6311    0.5943    1.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7749    4.7795    0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8312    4.8579   -0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4484    3.6322   -0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5709    3.7151    1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1326    3.1463   -0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5372    1.3112    1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8764    1.8762    1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3560    1.0017   -1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7583    1.7428   -1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6893   -1.1317   -0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1440   -0.6544    1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3874   -2.3729    1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8696   -2.9044   -0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5771   -2.8784    2.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7425   -4.3246    1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2701   -2.8537    0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8043   -4.6103    0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2030   -3.4329   -0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3288   -2.4071   -2.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1035   -2.4834   -1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5055   -3.2270   -1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5065    2.4966   -1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0725    4.1273   -0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0248    3.4320    0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7004    0.3448   -0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0878   -0.1637   -1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3366   -1.4221   -1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4748   -2.6628    1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7226   -1.6067    2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9970   -2.3139    0.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2971    0.3914    2.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6091    1.0612    1.2207 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  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  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  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 21 16  1  0
 26 20  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
  9 44  1  0
 12 45  1  0
 12 46  1  0
 12 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 24 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
 25 55  1  0
 25 56  1  0
 26 57  1  0
 26 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dibutylaminosulfenylcarbofuran	ChEBI
Dibutylaminosulphenylcarbofuran	Generator
Carbosulphan	Generator
2,3-dihydro-2,2-Dimethyl-7-benzofuranyl (di-N-butylaminosulfenyl)methylcarbamate	MeSH
Marshal	MeSH

Chemical Formula

C₂₀H₃₂N₂O₃S

Average Molecular Weight

380.545

Monoisotopic Molecular Weight

380.21336359

IUPAC Name

2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl N-[(dibutylamino)sulfanyl]-N-methylcarbamate

Traditional Name

carbosulfan

CAS Registry Number

Not Available

SMILES

CCCCN(CCCC)SN(C)C(=O)OC1=CC=CC2=C1OC(C)(C)C2

InChI Identifier

InChI=1S/C20H32N2O3S/c1-6-8-13-22(14-9-7-2)26-21(5)19(23)24-17-12-10-11-16-15-20(3,4)25-18(16)17/h10-12H,6-9,13-15H2,1-5H3

InChI Key

JLQUFIHWVLZVTJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarans. Coumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Coumarans

Sub Class

Not Available

Direct Parent

Coumarans

Alternative Parents

Substituents

Coumaran
Alkyl aryl ether
Benzenoid
Carbonic acid derivative
Oxacycle
Ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

carbamate ester (CHEBI:38476 )
1-benzofurans (CHEBI:38476 )
Carbamate insecticides (C18416 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Membrane (HMDB: HMDB0249647)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Industrial application

Agrochemical (HMDB: HMDB0249647)

Agriculture

Pesticide

Acaricide (HMDB: HMDB0249647)
Carbamate insecticide (HMDB: HMDB0249647)
Nematicide (HMDB: HMDB0249647)

Biological role

Modulator

Inhibitor

EC 3.1.1.7 (acetylcholinesterase) inhibitor (HMDB: HMDB0249647)

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	5.24	ALOGPS
logP	5.16	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Basic)	2.38	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	42.01 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	106.19 m³·mol⁻¹	ChemAxon
Polarizability	43.88 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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]+	191.492	30932474
DeepCCS	[M-H]-	188.754	30932474
DeepCCS	[M-2H]-	223.757	30932474
DeepCCS	[M+Na]+	200.048	30932474
AllCCS	[M+H]+	193.3	32859911
AllCCS	[M+H-H2O]+	191.0	32859911
AllCCS	[M+NH4]+	195.5	32859911
AllCCS	[M+Na]+	196.1	32859911
AllCCS	[M-H]-	193.0	32859911
AllCCS	[M+Na-2H]-	194.0	32859911
AllCCS	[M+HCOO]-	195.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Carbosulfan	CCCCN(CCCC)SN(C)C(=O)OC1=CC=CC2=C1OC(C)(C)C2	3269.0	Standard polar	33892256
Carbosulfan	CCCCN(CCCC)SN(C)C(=O)OC1=CC=CC2=C1OC(C)(C)C2	2554.6	Standard non polar	33892256
Carbosulfan	CCCCN(CCCC)SN(C)C(=O)OC1=CC=CC2=C1OC(C)(C)C2	2480.7	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 - Carbosulfan GC-MS (Non-derivatized) - 70eV, Positive	splash10-02ti-3912000000-9cc5f2c04e5c8ec469b1	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carbosulfan GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-03xr-3900000000-5f1f98cf2866dfdbc4ce	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbosulfan 10V, Positive-QTOF	splash10-0159-3926000000-6b51d217918df6dba6be	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbosulfan 20V, Positive-QTOF	splash10-0avi-4900000000-efcd386c4ce90aaecedf	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbosulfan 40V, Positive-QTOF	splash10-0a4i-9300000000-fa39e2697483e2843f9d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbosulfan 10V, Negative-QTOF	splash10-016r-2695000000-4d40b9dfcc2ac9d05e4c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbosulfan 20V, Negative-QTOF	splash10-08i0-1964000000-f0fd1bdbb067ab3a37f3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbosulfan 40V, Negative-QTOF	splash10-01ot-2900000000-ee4a6a41547ef8fcae09	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbosulfan 10V, Positive-QTOF	splash10-02u0-0904000000-00347a811301a8e2c59b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbosulfan 20V, Positive-QTOF	splash10-014i-1902000000-0b83dc419f65809e7546	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbosulfan 40V, Positive-QTOF	splash10-1003-7900000000-3d2eb06c3cf7dcfdb029	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbosulfan 10V, Negative-QTOF	splash10-00fr-0019000000-f414d0aaa1fce93792a8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbosulfan 20V, Negative-QTOF	splash10-0w4l-2911000000-d74555711ebea6831444	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbosulfan 40V, Negative-QTOF	splash10-03di-4910000000-35e6e7d875358c7451c4	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

37764

KEGG Compound ID

C18416

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Carbosulfan

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

38476

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1690931

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 Carbosulfan (HMDB0249647)

MOL for HMDB0249647 (Carbosulfan)

3D MOL for HMDB0249647 (Carbosulfan)

3D SDF for HMDB0249647 (Carbosulfan)

3D-SDF for HMDB0249647 (Carbosulfan)

PDB for HMDB0249647 (Carbosulfan)

3D PDB for HMDB0249647 (Carbosulfan)

SMILES for HMDB0249647 (Carbosulfan)

INCHI for HMDB0249647 (Carbosulfan)

Structure for HMDB0249647 (Carbosulfan)

3D Structure for HMDB0249647 (Carbosulfan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra