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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:37:40 UTC

Update Date

2021-09-26 23:08:18 UTC

HMDB ID

HMDB0254364

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide

Description

MCC950, also known as MCC-950, belongs to the class of organic compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring. MCC950 is a moderately basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). N-((1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide 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


  Mrv1572004221605452D          

 28 31  0  0  0  0            999 V2000
   -2.3522    7.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7703    6.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3396    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8547    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8547    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8741    6.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0935    5.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810    6.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878    5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0166    6.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    4.4104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2629    7.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4859    4.1085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3391    5.5374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5415    4.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    4.8229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 12  5  1  0  0  0  0
 12  9  2  0  0  0  0
 13  6  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  2  0  0  0  0
 15  7  1  0  0  0  0
 15 12  1  0  0  0  0
 16  8  1  0  0  0  0
 16 13  2  0  0  0  0
 17 10  2  0  0  0  0
 18 15  2  0  0  0  0
 18 16  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 14  1  0  0  0  0
 21 18  1  4  0  0  0
 21 19  2  0  0  0  0
 22 19  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 27 11  1  0  0  0  0
 27 17  1  0  0  0  0
 28 17  1  0  0  0  0
 28 22  1  0  0  0  0
 28 25  2  0  0  0  0
 28 26  2  0  0  0  0
M  END

HMDB0254364
     RDKit          3D
N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)f...
 52 55  0  0  0  0  0  0  0  0999 V2000
    7.0490   -1.0628    1.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5901   -0.3626    0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0078    1.0968    0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1214   -0.9437   -1.0172 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1086   -0.4078   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2568   -1.4745    0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0241   -1.0474   -0.1698 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9934    0.2061   -0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6554    1.2375   -0.8822 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.2142    2.5867   -1.2381 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0002    0.7071   -2.1644 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4760    1.2962    0.3262 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8423    0.7828    0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1320    0.3046   -1.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7465    0.7622    0.9972 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0253    0.2400    0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0076    1.2004    0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2389    0.7421   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4396   -0.6291   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4162   -1.5330   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1560   -1.0795    0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2613   -2.2583    0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0201   -3.4337    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4180   -3.0169   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1852    1.9005   -0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3142    3.1343   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0457    2.6440    0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3044    0.6503   -0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1608   -1.2053    1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6218   -2.0846    1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8625   -0.4731    2.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1162    1.1805    0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5839    1.4974    1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5777    1.6806   -0.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5817   -1.7481   -1.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5919   -2.4647    0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7408    1.7225    1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3533    0.9726   -1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4076   -0.9751   -0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9871   -2.4186    1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3066   -2.1740    0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5769   -3.7448   -0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8994   -4.2789    0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8293   -3.2561   -1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0621   -3.4987    0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6474    1.8605   -1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8983    1.9013    0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0949    3.5974   -1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7885    3.8555    0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1581    3.1447    0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0095    2.9714    1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6293    1.6949   -0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  3
 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
 18 25  1  0
 25 26  1  0
 26 27  1  0
  8 28  2  0
 28  5  1  0
 21 16  1  0
 27 17  1  0
 24 20  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  6 36  1  0
 12 37  1  0
 14 38  1  0
 19 39  1  0
 22 40  1  0
 22 41  1  0
 23 42  1  0
 23 43  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
 25 47  1  0
 26 48  1  0
 26 49  1  0
 27 50  1  0
 27 51  1  0
 28 52  1  0
M  END


  Mrv1572004221605452D          

 28 31  0  0  0  0            999 V2000
   -2.3522    7.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7703    6.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3396    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8547    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8547    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8741    6.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0935    5.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810    6.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878    5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0166    6.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    4.4104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2629    7.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4859    4.1085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3391    5.5374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5415    4.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    4.8229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 12  5  1  0  0  0  0
 12  9  2  0  0  0  0
 13  6  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  2  0  0  0  0
 15  7  1  0  0  0  0
 15 12  1  0  0  0  0
 16  8  1  0  0  0  0
 16 13  2  0  0  0  0
 17 10  2  0  0  0  0
 18 15  2  0  0  0  0
 18 16  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 14  1  0  0  0  0
 21 18  1  4  0  0  0
 21 19  2  0  0  0  0
 22 19  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 27 11  1  0  0  0  0
 27 17  1  0  0  0  0
 28 17  1  0  0  0  0
 28 22  1  0  0  0  0
 28 25  2  0  0  0  0
 28 26  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254364

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(O)C1=COC(=C1)S(=O)(=O)NC(O)=NC1=C2CCCC2=CC2=C1CCC2

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2O5S/c1-20(2,24)14-10-17(27-11-14)28(25,26)22-19(23)21-18-15-7-3-5-12(15)9-13-6-4-8-16(13)18/h9-11,24H,3-8H2,1-2H3,(H2,21,22,23)

> <INCHI_KEY>
HUUSXLKCTQDPGL-UHFFFAOYSA-N

> <FORMULA>
C20H24N2O5S

> <MOLECULAR_WEIGHT>
404.48

> <EXACT_MASS>
404.140593055

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
41.86475807014958

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N-{[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonyl}carbamimidic acid

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
3.72860235867904

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.829241549713958

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1733248425831984

> <JCHEM_PKA_STRONGEST_BASIC>
2.4596375478127954

> <JCHEM_POLAR_SURFACE_AREA>
112.13000000000001

> <JCHEM_REFRACTIVITY>
107.07069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N'-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N-[4-(2-hydroxypropan-2-yl)furan-2-ylsulfonyl]carbamimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254364
     RDKit          3D
N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)f...
 52 55  0  0  0  0  0  0  0  0999 V2000
    7.0490   -1.0628    1.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5901   -0.3626    0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0078    1.0968    0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1214   -0.9437   -1.0172 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1086   -0.4078   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2568   -1.4745    0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0241   -1.0474   -0.1698 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9934    0.2061   -0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6554    1.2375   -0.8822 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.2142    2.5867   -1.2381 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0002    0.7071   -2.1644 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4760    1.2962    0.3262 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8423    0.7828    0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1320    0.3046   -1.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7465    0.7622    0.9972 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0253    0.2400    0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0076    1.2004    0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2389    0.7421   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4396   -0.6291   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4162   -1.5330   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1560   -1.0795    0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2613   -2.2583    0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0201   -3.4337    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4180   -3.0169   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1852    1.9005   -0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3142    3.1343   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0457    2.6440    0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3044    0.6503   -0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1608   -1.2053    1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6218   -2.0846    1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8625   -0.4731    2.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1162    1.1805    0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5839    1.4974    1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5777    1.6806   -0.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5817   -1.7481   -1.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5919   -2.4647    0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7408    1.7225    1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3533    0.9726   -1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4076   -0.9751   -0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9871   -2.4186    1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3066   -2.1740    0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5769   -3.7448   -0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8994   -4.2789    0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8293   -3.2561   -1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0621   -3.4987    0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6474    1.8605   -1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8983    1.9013    0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0949    3.5974   -1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7885    3.8555    0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1581    3.1447    0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0095    2.9714    1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6293    1.6949   -0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  3
 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
 18 25  1  0
 25 26  1  0
 26 27  1  0
  8 28  2  0
 28  5  1  0
 21 16  1  0
 27 17  1  0
 24 20  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  6 36  1  0
 12 37  1  0
 14 38  1  0
 19 39  1  0
 22 40  1  0
 22 41  1  0
 23 42  1  0
 23 43  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
 25 47  1  0
 26 48  1  0
 26 49  1  0
 27 50  1  0
 27 51  1  0
 28 52  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0      -4.391  14.438   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.171  12.405   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.234   2.843   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.329   1.597   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.329   4.089   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.268   4.089   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.632  11.304   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.908  10.291   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.138  11.625   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.471   9.773   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.197   6.693   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.764  13.031   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       2.530   5.923   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       1.197   8.233   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0      -0.137   5.923   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.357  13.658   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -0.907   7.669   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.633  10.337   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -2.877   9.146   0.000  0.00  0.00           O+0
HETATM   28  S   UNK     0      -0.137   9.003   0.000  0.00  0.00           S+0
CONECT    1   20                                                            
CONECT    2   20                                                            
CONECT    3    5    7                                                       
CONECT    4    6    8                                                       
CONECT    5    3   12                                                       
CONECT    6    4   13                                                       
CONECT    7    3   15                                                       
CONECT    8    4   16                                                       
CONECT    9   12   13                                                       
CONECT   10   14   17                                                       
CONECT   11   14   27                                                       
CONECT   12    5    9   15                                                  
CONECT   13    6    9   16                                                  
CONECT   14   10   11   20                                                  
CONECT   15    7   12   18                                                  
CONECT   16    8   13   18                                                  
CONECT   17   10   27   28                                                  
CONECT   18   15   16   21                                                  
CONECT   19   21   22   23                                                  
CONECT   20    1    2   14   24                                             
CONECT   21   18   19                                                       
CONECT   22   19   28                                                       
CONECT   23   19                                                            
CONECT   24   20                                                            
CONECT   25   28                                                            
CONECT   26   28                                                            
CONECT   27   11   17                                                       
CONECT   28   17   22   25   26                                             
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0254364
HETATM    1  C1  UNL     1       7.049  -1.063   1.363  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.590  -0.363   0.132  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.008   1.097   0.245  1.00  0.00           C  
HETATM    4  O1  UNL     1       7.121  -0.944  -1.017  1.00  0.00           O  
HETATM    5  C4  UNL     1       5.109  -0.408  -0.032  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.257  -1.474   0.093  1.00  0.00           C  
HETATM    7  O2  UNL     1       3.024  -1.047  -0.170  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.993   0.206  -0.453  1.00  0.00           C  
HETATM    9  S1  UNL     1       1.655   1.238  -0.882  1.00  0.00           S  
HETATM   10  O3  UNL     1       2.214   2.587  -1.238  1.00  0.00           O  
HETATM   11  O4  UNL     1       1.000   0.707  -2.164  1.00  0.00           O  
HETATM   12  N1  UNL     1       0.476   1.296   0.326  1.00  0.00           N  
HETATM   13  C7  UNL     1      -0.842   0.783   0.064  1.00  0.00           C  
HETATM   14  O5  UNL     1      -1.132   0.305  -1.223  1.00  0.00           O  
HETATM   15  N2  UNL     1      -1.746   0.762   0.997  1.00  0.00           N  
HETATM   16  C8  UNL     1      -3.025   0.240   0.584  1.00  0.00           C  
HETATM   17  C9  UNL     1      -4.008   1.200   0.361  1.00  0.00           C  
HETATM   18  C10 UNL     1      -5.239   0.742  -0.072  1.00  0.00           C  
HETATM   19  C11 UNL     1      -5.440  -0.629  -0.256  1.00  0.00           C  
HETATM   20  C12 UNL     1      -4.416  -1.533  -0.010  1.00  0.00           C  
HETATM   21  C13 UNL     1      -3.156  -1.080   0.424  1.00  0.00           C  
HETATM   22  C14 UNL     1      -2.261  -2.258   0.615  1.00  0.00           C  
HETATM   23  C15 UNL     1      -3.020  -3.434   0.041  1.00  0.00           C  
HETATM   24  C16 UNL     1      -4.418  -3.017  -0.176  1.00  0.00           C  
HETATM   25  C17 UNL     1      -6.185   1.901  -0.285  1.00  0.00           C  
HETATM   26  C18 UNL     1      -5.314   3.134  -0.118  1.00  0.00           C  
HETATM   27  C19 UNL     1      -4.046   2.644   0.525  1.00  0.00           C  
HETATM   28  C20 UNL     1       4.304   0.650  -0.372  1.00  0.00           C  
HETATM   29  H1  UNL     1       8.161  -1.205   1.256  1.00  0.00           H  
HETATM   30  H2  UNL     1       6.622  -2.085   1.407  1.00  0.00           H  
HETATM   31  H3  UNL     1       6.863  -0.473   2.236  1.00  0.00           H  
HETATM   32  H4  UNL     1       8.116   1.181   0.214  1.00  0.00           H  
HETATM   33  H5  UNL     1       6.584   1.497   1.168  1.00  0.00           H  
HETATM   34  H6  UNL     1       6.578   1.681  -0.603  1.00  0.00           H  
HETATM   35  H7  UNL     1       6.582  -1.748  -1.212  1.00  0.00           H  
HETATM   36  H8  UNL     1       4.592  -2.465   0.375  1.00  0.00           H  
HETATM   37  H9  UNL     1       0.741   1.723   1.272  1.00  0.00           H  
HETATM   38  H10 UNL     1      -1.353   0.973  -1.959  1.00  0.00           H  
HETATM   39  H11 UNL     1      -6.408  -0.975  -0.612  1.00  0.00           H  
HETATM   40  H12 UNL     1      -1.987  -2.419   1.652  1.00  0.00           H  
HETATM   41  H13 UNL     1      -1.307  -2.174   0.017  1.00  0.00           H  
HETATM   42  H14 UNL     1      -2.577  -3.745  -0.964  1.00  0.00           H  
HETATM   43  H15 UNL     1      -2.899  -4.279   0.737  1.00  0.00           H  
HETATM   44  H16 UNL     1      -4.829  -3.256  -1.180  1.00  0.00           H  
HETATM   45  H17 UNL     1      -5.062  -3.499   0.583  1.00  0.00           H  
HETATM   46  H18 UNL     1      -6.647   1.861  -1.295  1.00  0.00           H  
HETATM   47  H19 UNL     1      -6.898   1.901   0.520  1.00  0.00           H  
HETATM   48  H20 UNL     1      -5.095   3.597  -1.086  1.00  0.00           H  
HETATM   49  H21 UNL     1      -5.789   3.856   0.595  1.00  0.00           H  
HETATM   50  H22 UNL     1      -3.158   3.145   0.012  1.00  0.00           H  
HETATM   51  H23 UNL     1      -4.009   2.971   1.609  1.00  0.00           H  
HETATM   52  H24 UNL     1       4.629   1.695  -0.548  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    4    5
CONECT    3   32   33   34
CONECT    4   35
CONECT    5    6    6   28
CONECT    6    7   36
CONECT    7    8
CONECT    8    9   28   28
CONECT    9   10   10   11   11
CONECT    9   12
CONECT   12   13   37
CONECT   13   14   15   15
CONECT   14   38
CONECT   15   16
CONECT   16   17   17   21
CONECT   17   18   27
CONECT   18   19   19   25
CONECT   19   20   39
CONECT   20   21   21   24
CONECT   21   22
CONECT   22   23   40   41
CONECT   23   24   42   43
CONECT   24   44   45
CONECT   25   26   46   47
CONECT   26   27   48   49
CONECT   27   50   51
CONECT   28   52
END

HMDB0254364
     RDKit          3D
N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)f...
 52 55  0  0  0  0  0  0  0  0999 V2000
    7.0490   -1.0628    1.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5901   -0.3626    0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0078    1.0968    0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1214   -0.9437   -1.0172 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1086   -0.4078   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2568   -1.4745    0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0241   -1.0474   -0.1698 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9934    0.2061   -0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6554    1.2375   -0.8822 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.2142    2.5867   -1.2381 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0002    0.7071   -2.1644 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4760    1.2962    0.3262 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8423    0.7828    0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1320    0.3046   -1.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7465    0.7622    0.9972 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0253    0.2400    0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0076    1.2004    0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2389    0.7421   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4396   -0.6291   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4162   -1.5330   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1560   -1.0795    0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2613   -2.2583    0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0201   -3.4337    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4180   -3.0169   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1852    1.9005   -0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3142    3.1343   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0457    2.6440    0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3044    0.6503   -0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1608   -1.2053    1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6218   -2.0846    1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8625   -0.4731    2.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1162    1.1805    0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5839    1.4974    1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5777    1.6806   -0.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5817   -1.7481   -1.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5919   -2.4647    0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7408    1.7225    1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3533    0.9726   -1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4076   -0.9751   -0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9871   -2.4186    1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3066   -2.1740    0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5769   -3.7448   -0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8994   -4.2789    0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8293   -3.2561   -1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0621   -3.4987    0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6474    1.8605   -1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8983    1.9013    0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0949    3.5974   -1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7885    3.8555    0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1581    3.1447    0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0095    2.9714    1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6293    1.6949   -0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  3
 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
 18 25  1  0
 25 26  1  0
 26 27  1  0
  8 28  2  0
 28  5  1  0
 21 16  1  0
 27 17  1  0
 24 20  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  6 36  1  0
 12 37  1  0
 14 38  1  0
 19 39  1  0
 22 40  1  0
 22 41  1  0
 23 42  1  0
 23 43  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
 25 47  1  0
 26 48  1  0
 26 49  1  0
 27 50  1  0
 27 51  1  0
 28 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
MCC-950	MeSH
N'-(1,2,3,5,6,7-hexahydro-S-indacen-4-yl)-N-{[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonyl}carbamimidate	Generator
N'-(1,2,3,5,6,7-hexahydro-S-indacen-4-yl)-N-{[4-(2-hydroxypropan-2-yl)furan-2-yl]sulphonyl}carbamimidate	Generator
N'-(1,2,3,5,6,7-hexahydro-S-indacen-4-yl)-N-{[4-(2-hydroxypropan-2-yl)furan-2-yl]sulphonyl}carbamimidic acid	Generator

Chemical Formula

C₂₀H₂₄N₂O₅S

Average Molecular Weight

404.48

Monoisotopic Molecular Weight

404.140593055

IUPAC Name

N'-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N-{[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonyl}carbamimidic acid

Traditional Name

N'-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N-[4-(2-hydroxypropan-2-yl)furan-2-ylsulfonyl]carbamimidic acid

CAS Registry Number

Not Available

SMILES

CC(C)(O)C1=COC(=C1)S(=O)(=O)NC(O)=NC1=C2CCCC2=CC2=C1CCC2

InChI Identifier

InChI=1S/C20H24N2O5S/c1-20(2,24)14-10-17(27-11-14)28(25,26)22-19(23)21-18-15-7-3-5-12(15)9-13-6-4-8-16(13)18/h9-11,24H,3-8H2,1-2H3,(H2,21,22,23)

InChI Key

HUUSXLKCTQDPGL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Indanes

Sub Class

Not Available

Direct Parent

Indanes

Alternative Parents

Substituents

Indane
Sulfonylurea
Furan
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Tertiary alcohol
Aminosulfonyl compound
Heteroaromatic compound
Carbonic acid derivative
Organoheterocyclic compound
Oxacycle
Aromatic alcohol
Organic nitrogen compound
Organic oxygen compound
Alcohol
Carbonyl group
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen 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	2.66	ALOGPS
logP	3.73	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	1.17	ChemAxon
pKa (Strongest Basic)	2.46	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	112.13 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	107.07 m³·mol⁻¹	ChemAxon
Polarizability	41.86 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	187.351	30932474
DeepCCS	[M-H]-	184.993	30932474
DeepCCS	[M-2H]-	218.924	30932474
DeepCCS	[M+Na]+	194.087	30932474
AllCCS	[M+H]+	193.3	32859911
AllCCS	[M+H-H2O]+	190.9	32859911
AllCCS	[M+NH4]+	195.5	32859911
AllCCS	[M+Na]+	196.1	32859911
AllCCS	[M-H]-	190.9	32859911
AllCCS	[M+Na-2H]-	191.1	32859911
AllCCS	[M+HCOO]-	191.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	17.7361 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.03 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2552.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	414.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	193.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	202.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	180.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	818.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1015.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	97.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1480.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	677.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2091.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	429.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	460.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	327.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	423.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	12.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide	CC(C)(O)C1=COC(=C1)S(=O)(=O)NC(O)=NC1=C2CCCC2=CC2=C1CCC2	4197.6	Standard polar	33892256
N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide	CC(C)(O)C1=COC(=C1)S(=O)(=O)NC(O)=NC1=C2CCCC2=CC2=C1CCC2	3219.7	Standard non polar	33892256
N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide	CC(C)(O)C1=COC(=C1)S(=O)(=O)NC(O)=NC1=C2CCCC2=CC2=C1CCC2	3380.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide,3TMS,isomer #1	CC(C)(O[Si](C)(C)C)C1=COC(S(=O)(=O)N(C(=NC2=C3CCCC3=CC3=C2CCC3)O[Si](C)(C)C)[Si](C)(C)C)=C1	3348.4	Semi standard non polar	33892256
N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide,3TMS,isomer #1	CC(C)(O[Si](C)(C)C)C1=COC(S(=O)(=O)N(C(=NC2=C3CCCC3=CC3=C2CCC3)O[Si](C)(C)C)[Si](C)(C)C)=C1	3382.7	Standard non polar	33892256
N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide,3TMS,isomer #1	CC(C)(O[Si](C)(C)C)C1=COC(S(=O)(=O)N(C(=NC2=C3CCCC3=CC3=C2CCC3)O[Si](C)(C)C)[Si](C)(C)C)=C1	4348.2	Standard polar	33892256
N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide,3TBDMS,isomer #1	CC(C)(O[Si](C)(C)C(C)(C)C)C1=COC(S(=O)(=O)N(C(=NC2=C3CCCC3=CC3=C2CCC3)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3996.9	Semi standard non polar	33892256
N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide,3TBDMS,isomer #1	CC(C)(O[Si](C)(C)C(C)(C)C)C1=COC(S(=O)(=O)N(C(=NC2=C3CCCC3=CC3=C2CCC3)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	4101.3	Standard non polar	33892256
N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide,3TBDMS,isomer #1	CC(C)(O[Si](C)(C)C(C)(C)C)C1=COC(S(=O)(=O)N(C(=NC2=C3CCCC3=CC3=C2CCC3)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	4430.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-1911000000-20c8adb432fb60275e9e	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide 10V, Positive-QTOF	splash10-0a4r-0559400000-e854aea4d0c427de3171	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide 20V, Positive-QTOF	splash10-05g0-0920000000-d41386fba3e2d005fa61	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide 40V, Positive-QTOF	splash10-059i-2931000000-ff51799b40edd583e3a6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide 10V, Negative-QTOF	splash10-0udi-0685900000-d9c70fba1bb545ec9cc6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide 20V, Negative-QTOF	splash10-0uej-1960000000-71ee8feaf35a1d3cfacf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide 40V, Negative-QTOF	splash10-00fr-2910000000-5ceb93cfa0d36cc2495b	2016-08-03	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9910393

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 N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide (HMDB0254364)

MOL for HMDB0254364 (N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide)

3D MOL for HMDB0254364 (N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide)

3D SDF for HMDB0254364 (N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide)

3D-SDF for HMDB0254364 (N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide)

PDB for HMDB0254364 (N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide)

3D PDB for HMDB0254364 (N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide)

SMILES for HMDB0254364 (N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide)

INCHI for HMDB0254364 (N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide)

Structure for HMDB0254364 (N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide)

3D Structure for HMDB0254364 (N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra