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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:55:39 UTC

Update Date

2021-09-26 23:01:08 UTC

HMDB ID

HMDB0249962

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-{(2R)-2-Hydroxy-2-[(8S,11S)-8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-YL]ethyl}-N-isopentylbenzenesulfonamide

Description

N-{(2R)-2-Hydroxy-2-[(8S,11S)-8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-YL]ethyl}-N-isopentylbenzenesulfonamide, also known as N-{2-[6,9-dihydroxy-8-(propan-2-yl)-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),6,9,13,16-pentaen-11-yl]-2-hydroxyethyl}-N-(3-methylbutyl)benzenesulphonamide, belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides. Based on a literature review very few articles have been published on N-{(2R)-2-Hydroxy-2-[(8S,11S)-8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-YL]ethyl}-N-isopentylbenzenesulfonamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-{(2r)-2-hydroxy-2-[(8s,11s)-8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]ethyl}-n-isopentylbenzenesulfonamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-{(2R)-2-Hydroxy-2-[(8S,11S)-8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-YL]ethyl}-N-isopentylbenzenesulfonamide 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


  Mrv1652309112108552D          

 40 42  0  0  0  0            999 V2000
   -2.6406   -4.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2281   -3.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6406   -2.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4031   -3.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9906   -4.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1656   -4.3141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469   -5.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1656   -5.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7875   -7.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1761   -7.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1975  -10.6881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7607   -8.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  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
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  2  0  0  0  0
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 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 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
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
  9 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  8 31  1  0  0  0  0
  6 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
M  END

HMDB0249962
     RDKit          3D
N-{(2R)-2-Hydroxy-2-[(8S,11S)-8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[1...
 83 85  0  0  0  0  0  0  0  0999 V2000
   -4.3525   -3.4012   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9155   -2.2991   -0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9953   -2.7148   -2.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1035   -1.0158   -0.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0888   -0.4996    0.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3407    0.6813    0.7616 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9335    0.6164    0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1482    0.7519    1.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5119   -0.2872    2.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3456    0.6937    1.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0579    1.0549    2.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5193    0.6802    2.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2588   -0.0521    2.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6175   -0.4966    2.4876 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9011   -1.5993   -0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5549   -2.0694   -0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3049   -1.8858   -0.9466 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9000    1.6219   -1.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181   -0.9749   -0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.7904   -0.6954 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1063    2.1573    0.6147 S   0  0  0  0  0  6  0  0  0  0  0  0
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   -4.1735    2.9007   -2.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1544    2.7132   -3.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8411    2.2030   -2.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1833    2.0373   -1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9489   -4.3188   -0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9595   -2.1124   -0.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5375   -0.2928   -1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6836   -0.2587   -0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6014    1.5070    0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4532    0.5799    3.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8081    2.1167    3.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747   -1.4752    3.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5360   -2.0006    3.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4777    2.0438    1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4086    2.6171    2.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0581   -2.1824    1.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2332   -0.8500    1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6977    0.1479    0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2162    0.1127   -0.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0307   -1.2882   -1.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6549   -2.4630   -0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8757   -2.7823   -1.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8907   -0.8431   -2.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046    0.9128   -0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8396   -0.3582   -2.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9310    0.7877   -2.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5863    1.4151   -3.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0318    2.0719   -2.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9931    2.4648   -0.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9350    1.1309   -1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9149   -1.2819    1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6495    2.8492   -4.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8843    1.9321   -2.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7872    1.6263   -0.2709 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
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 15 18  1  0
 18 19  1  0
 19 20  1  0
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 22 23  2  0
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 25 29  1  0
 29 30  2  0
 29 31  1  0
  6 32  1  0
 32 33  2  0
 32 34  2  0
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 31 10  1  0
 40 35  1  0
 17 12  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  3 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  0
  5 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  0
  9 55  1  0
 10 56  1  0
 11 57  1  0
 11 58  1  0
 13 59  1  0
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 27 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  0
 28 76  1  0
 28 77  1  0
 31 78  1  0
 36 79  1  0
 37 80  1  0
 38 81  1  0
 39 82  1  0
 40 83  1  0
M  END


  Mrv1652309112108552D          

 40 42  0  0  0  0            999 V2000
   -2.6406   -4.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2281   -3.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6406   -2.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4031   -3.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9906   -4.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1656   -4.3141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469   -5.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1656   -5.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469   -6.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0527   -6.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726   -6.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5199   -7.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6594   -2.8852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9613   -4.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6758   -3.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3903   -4.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3903   -4.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6758   -5.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9613   -4.8372    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
  2  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
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 28 30  1  0  0  0  0
  8 31  1  0  0  0  0
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 35 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249962

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCN(CC(O)C1CC2=CC=C(OCCCC(=O)NC(C(C)C)C(=O)N1)C=C2)S(=O)(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H43N3O6S/c1-21(2)16-17-33(40(37,38)25-9-6-5-7-10-25)20-27(34)26-19-23-12-14-24(15-13-23)39-18-8-11-28(35)32-29(22(3)4)30(36)31-26/h5-7,9-10,12-15,21-22,26-27,29,34H,8,11,16-20H2,1-4H3,(H,31,36)(H,32,35)

> <INCHI_KEY>
WRUVOSYKHXGAQN-UHFFFAOYSA-N

> <FORMULA>
C30H43N3O6S

> <MOLECULAR_WEIGHT>
573.75

> <EXACT_MASS>
573.287257291

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
60.99079742603932

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{2-[6,9-dioxo-8-(propan-2-yl)-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-hydroxyethyl}-N-(3-methylbutyl)benzenesulfonamide

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
3.522283994999998

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.37281532580738

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.964792126263212

> <JCHEM_PKA_STRONGEST_BASIC>
-1.354501609081752

> <JCHEM_POLAR_SURFACE_AREA>
125.03999999999999

> <JCHEM_REFRACTIVITY>
154.47689999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-hydroxy-2-{8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl}ethyl)-N-(3-methylbutyl)benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249962
     RDKit          3D
N-{(2R)-2-Hydroxy-2-[(8S,11S)-8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[1...
 83 85  0  0  0  0  0  0  0  0999 V2000
   -4.3525   -3.4012   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9155   -2.2991   -0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9953   -2.7148   -2.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1035   -1.0158   -0.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0888   -0.4996    0.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3407    0.6813    0.7616 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1482    0.7519    1.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5119   -0.2872    2.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8081    2.1167    3.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5360   -2.0006    3.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4777    2.0438    1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2332   -0.8500    1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
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 40 83  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -4.929  -8.053   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.159  -6.719   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.929  -5.386   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.619  -6.719   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.849  -8.053   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.309  -8.053   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.461  -9.387   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.309 -10.720   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.461 -12.054   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.965 -11.551   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.495 -12.053   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.837 -13.461   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.642 -14.773   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.203 -14.747   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.929 -13.353   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.081 -12.023   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.244 -16.343   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.703 -17.833   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.459 -18.814   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.898 -19.062   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.384 -18.607   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.369 -19.951   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      -0.793 -17.556   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -1.420 -16.095   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.395 -14.527   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.895 -14.180   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      -0.730 -13.107   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      -2.931 -16.392   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.944 -15.233   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.428 -17.850   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.849 -10.720   0.000  0.00  0.00           O+0
HETATM   32  S   UNK     0       0.461  -6.719   0.000  0.00  0.00           S+0
HETATM   33  O   UNK     0       1.231  -5.386   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -0.873  -5.949   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.794  -7.489   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.128  -6.719   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.462  -7.489   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.462  -9.029   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.128  -9.799   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.794  -9.029   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   32                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   31                                                  
CONECT    9    8   10   27                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   14   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25    9                                                       
CONECT   28   24   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31    8                                                            
CONECT   32    6   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   35                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   84    0
END

COMPND    HMDB0249962
HETATM    1  C1  UNL     1      -4.352  -3.401  -0.012  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.916  -2.299  -0.881  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.995  -2.715  -2.314  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.103  -1.016  -0.765  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.089  -0.500   0.656  1.00  0.00           C  
HETATM    6  N1  UNL     1      -3.341   0.681   0.762  1.00  0.00           N  
HETATM    7  C6  UNL     1      -1.934   0.616   0.574  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.148   0.752   1.851  1.00  0.00           C  
HETATM    9  O1  UNL     1      -1.512  -0.287   2.685  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.346   0.694   1.681  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.058   1.055   2.983  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.519   0.680   2.945  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.995  -0.569   3.287  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.357  -0.939   3.138  1.00  0.00           C  
HETATM   15  C13 UNL     1       5.259  -0.052   2.638  1.00  0.00           C  
HETATM   16  C14 UNL     1       4.840   1.201   2.292  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.473   1.549   2.450  1.00  0.00           C  
HETATM   18  O2  UNL     1       6.617  -0.497   2.488  1.00  0.00           O  
HETATM   19  C16 UNL     1       7.150  -1.083   1.325  1.00  0.00           C  
HETATM   20  C17 UNL     1       6.503  -0.537   0.090  1.00  0.00           C  
HETATM   21  C18 UNL     1       5.901  -1.599  -0.760  1.00  0.00           C  
HETATM   22  C19 UNL     1       4.555  -2.069  -0.404  1.00  0.00           C  
HETATM   23  O3  UNL     1       4.590  -2.831   0.663  1.00  0.00           O  
HETATM   24  N2  UNL     1       3.305  -1.886  -0.947  1.00  0.00           N  
HETATM   25  C20 UNL     1       2.375  -0.765  -1.020  1.00  0.00           C  
HETATM   26  C21 UNL     1       2.983   0.582  -1.090  1.00  0.00           C  
HETATM   27  C22 UNL     1       3.870   0.588  -2.353  1.00  0.00           C  
HETATM   28  C23 UNL     1       1.900   1.622  -1.445  1.00  0.00           C  
HETATM   29  C24 UNL     1       1.218  -0.975  -0.126  1.00  0.00           C  
HETATM   30  O4  UNL     1       0.357  -1.790  -0.695  1.00  0.00           O  
HETATM   31  N3  UNL     1       0.844  -0.537   1.125  1.00  0.00           N  
HETATM   32  S1  UNL     1      -4.106   2.157   0.615  1.00  0.00           S  
HETATM   33  O5  UNL     1      -3.219   3.346   0.857  1.00  0.00           O  
HETATM   34  O6  UNL     1      -5.197   2.239   1.674  1.00  0.00           O  
HETATM   35  C25 UNL     1      -4.857   2.384  -0.924  1.00  0.00           C  
HETATM   36  C26 UNL     1      -4.174   2.901  -2.004  1.00  0.00           C  
HETATM   37  C27 UNL     1      -4.820   3.063  -3.205  1.00  0.00           C  
HETATM   38  C28 UNL     1      -6.154   2.713  -3.349  1.00  0.00           C  
HETATM   39  C29 UNL     1      -6.841   2.203  -2.294  1.00  0.00           C  
HETATM   40  C30 UNL     1      -6.183   2.037  -1.071  1.00  0.00           C  
HETATM   41  H1  UNL     1      -4.949  -4.319  -0.264  1.00  0.00           H  
HETATM   42  H2  UNL     1      -4.490  -3.188   1.053  1.00  0.00           H  
HETATM   43  H3  UNL     1      -3.311  -3.661  -0.290  1.00  0.00           H  
HETATM   44  H4  UNL     1      -5.960  -2.112  -0.501  1.00  0.00           H  
HETATM   45  H5  UNL     1      -5.185  -1.851  -2.964  1.00  0.00           H  
HETATM   46  H6  UNL     1      -4.076  -3.271  -2.582  1.00  0.00           H  
HETATM   47  H7  UNL     1      -5.876  -3.419  -2.389  1.00  0.00           H  
HETATM   48  H8  UNL     1      -3.080  -1.254  -1.129  1.00  0.00           H  
HETATM   49  H9  UNL     1      -4.538  -0.293  -1.463  1.00  0.00           H  
HETATM   50  H10 UNL     1      -3.706  -1.325   1.326  1.00  0.00           H  
HETATM   51  H11 UNL     1      -5.163  -0.283   0.917  1.00  0.00           H  
HETATM   52  H12 UNL     1      -1.684  -0.259  -0.029  1.00  0.00           H  
HETATM   53  H13 UNL     1      -1.666   1.503  -0.078  1.00  0.00           H  
HETATM   54  H14 UNL     1      -1.471   1.745   2.255  1.00  0.00           H  
HETATM   55  H15 UNL     1      -2.389  -0.172   3.112  1.00  0.00           H  
HETATM   56  H16 UNL     1       0.601   1.507   0.993  1.00  0.00           H  
HETATM   57  H17 UNL     1       0.453   0.580   3.784  1.00  0.00           H  
HETATM   58  H18 UNL     1       0.808   2.117   3.125  1.00  0.00           H  
HETATM   59  H19 UNL     1       2.475  -1.475   3.709  1.00  0.00           H  
HETATM   60  H20 UNL     1       4.536  -2.001   3.502  1.00  0.00           H  
HETATM   61  H21 UNL     1       5.478   2.044   1.888  1.00  0.00           H  
HETATM   62  H22 UNL     1       3.409   2.617   2.084  1.00  0.00           H  
HETATM   63  H23 UNL     1       7.058  -2.182   1.436  1.00  0.00           H  
HETATM   64  H24 UNL     1       8.233  -0.850   1.316  1.00  0.00           H  
HETATM   65  H25 UNL     1       5.698   0.148   0.395  1.00  0.00           H  
HETATM   66  H26 UNL     1       7.216   0.113  -0.487  1.00  0.00           H  
HETATM   67  H27 UNL     1       6.031  -1.288  -1.821  1.00  0.00           H  
HETATM   68  H28 UNL     1       6.655  -2.463  -0.698  1.00  0.00           H  
HETATM   69  H29 UNL     1       2.876  -2.782  -1.434  1.00  0.00           H  
HETATM   70  H30 UNL     1       1.891  -0.843  -2.083  1.00  0.00           H  
HETATM   71  H31 UNL     1       3.605   0.913  -0.280  1.00  0.00           H  
HETATM   72  H32 UNL     1       3.840  -0.358  -2.893  1.00  0.00           H  
HETATM   73  H33 UNL     1       4.931   0.788  -2.055  1.00  0.00           H  
HETATM   74  H34 UNL     1       3.586   1.415  -3.020  1.00  0.00           H  
HETATM   75  H35 UNL     1       2.032   2.072  -2.423  1.00  0.00           H  
HETATM   76  H36 UNL     1       1.993   2.465  -0.697  1.00  0.00           H  
HETATM   77  H37 UNL     1       0.935   1.131  -1.348  1.00  0.00           H  
HETATM   78  H38 UNL     1       0.915  -1.282   1.949  1.00  0.00           H  
HETATM   79  H39 UNL     1      -3.133   3.189  -1.950  1.00  0.00           H  
HETATM   80  H40 UNL     1      -4.331   3.464  -4.086  1.00  0.00           H  
HETATM   81  H41 UNL     1      -6.649   2.849  -4.308  1.00  0.00           H  
HETATM   82  H42 UNL     1      -7.884   1.932  -2.419  1.00  0.00           H  
HETATM   83  H43 UNL     1      -6.787   1.626  -0.271  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3    4   44
CONECT    3   45   46   47
CONECT    4    5   48   49
CONECT    5    6   50   51
CONECT    6    7   32
CONECT    7    8   52   53
CONECT    8    9   10   54
CONECT    9   55
CONECT   10   11   31   56
CONECT   11   12   57   58
CONECT   12   13   13   17
CONECT   13   14   59
CONECT   14   15   15   60
CONECT   15   16   18
CONECT   16   17   17   61
CONECT   17   62
CONECT   18   19
CONECT   19   20   63   64
CONECT   20   21   65   66
CONECT   21   22   67   68
CONECT   22   23   23   24
CONECT   24   25   69
CONECT   25   26   29   70
CONECT   26   27   28   71
CONECT   27   72   73   74
CONECT   28   75   76   77
CONECT   29   30   30   31
CONECT   31   78
CONECT   32   33   33   34   34
CONECT   32   35
CONECT   35   36   36   40
CONECT   36   37   79
CONECT   37   38   38   80
CONECT   38   39   81
CONECT   39   40   40   82
CONECT   40   83
END

HMDB0249962
     RDKit          3D
N-{(2R)-2-Hydroxy-2-[(8S,11S)-8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[1...
 83 85  0  0  0  0  0  0  0  0999 V2000
   -4.3525   -3.4012   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9155   -2.2991   -0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9953   -2.7148   -2.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1035   -1.0158   -0.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0888   -0.4996    0.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3407    0.6813    0.7616 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9335    0.6164    0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1482    0.7519    1.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5119   -0.2872    2.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3456    0.6937    1.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0579    1.0549    2.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5193    0.6802    2.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9948   -0.5689    3.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3575   -0.9391    3.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2588   -0.0521    2.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8397    1.2009    2.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4734    1.5490    2.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -0.4966    2.4876 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1501   -1.0825    1.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5027   -0.5373    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9011   -1.5993   -0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5549   -2.0694   -0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5900   -2.8313    0.6633 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3049   -1.8858   -0.9466 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3749   -0.7650   -1.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832    0.5817   -1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8702    0.5877   -2.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9000    1.6219   -1.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181   -0.9749   -0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.7904   -0.6954 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8443   -0.5369    1.1254 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1063    2.1573    0.6147 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.2192    3.3459    0.8574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1968    2.2388    1.6739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8571    2.3836   -0.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1735    2.9007   -2.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8198    3.0626   -3.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1544    2.7132   -3.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8411    2.2030   -2.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1833    2.0373   -1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9489   -4.3188   -0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4903   -3.1882    1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3108   -3.6611   -0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9595   -2.1124   -0.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1850   -1.8506   -2.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0763   -3.2714   -2.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8758   -3.4188   -2.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0797   -1.2545   -1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375   -0.2928   -1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7060   -1.3246    1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1632   -0.2828    0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6836   -0.2587   -0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6660    1.5029   -0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4711    1.7454    2.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3891   -0.1724    3.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6014    1.5070    0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4532    0.5799    3.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8081    2.1167    3.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747   -1.4752    3.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5360   -2.0006    3.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4777    2.0438    1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4086    2.6171    2.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0581   -2.1824    1.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2332   -0.8500    1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6977    0.1479    0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2162    0.1127   -0.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0307   -1.2882   -1.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6549   -2.4630   -0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8757   -2.7823   -1.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8907   -0.8431   -2.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046    0.9128   -0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8396   -0.3582   -2.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9310    0.7877   -2.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5863    1.4151   -3.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0318    2.0719   -2.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9931    2.4648   -0.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9350    1.1309   -1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9149   -1.2819    1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1326    3.1889   -1.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3314    3.4637   -4.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6495    2.8492   -4.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8843    1.9321   -2.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7872    1.6263   -0.2709 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 15 18  1  0
 18 19  1  0
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  6 32  1  0
 32 33  2  0
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 32 35  1  0
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 38 39  1  0
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 17 12  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  3 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  0
  5 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  0
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 40 83  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-{(2R)-2-hydroxy-2-[(8S,11S)-8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]ethyl}-N-isopentylbenzenesulphonamide	Generator
N-{2-[6,9-dihydroxy-8-(propan-2-yl)-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),6,9,13,16-pentaen-11-yl]-2-hydroxyethyl}-N-(3-methylbutyl)benzenesulphonamide	HMDB

Chemical Formula

C₃₀H₄₃N₃O₆S

Average Molecular Weight

573.75

Monoisotopic Molecular Weight

573.287257291

IUPAC Name

N-{2-[6,9-dioxo-8-(propan-2-yl)-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-hydroxyethyl}-N-(3-methylbutyl)benzenesulfonamide

Traditional Name

N-(2-hydroxy-2-{8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl}ethyl)-N-(3-methylbutyl)benzenesulfonamide

CAS Registry Number

Not Available

SMILES

CC(C)CCN(CC(O)C1CC2=CC=C(OCCCC(=O)NC(C(C)C)C(=O)N1)C=C2)S(=O)(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C30H43N3O6S/c1-21(2)16-17-33(40(37,38)25-9-6-5-7-10-25)20-27(34)26-19-23-12-14-24(15-13-23)39-18-8-11-28(35)32-29(22(3)4)30(36)31-26/h5-7,9-10,12-15,21-22,26-27,29,34H,8,11,16-20H2,1-4H3,(H,31,36)(H,32,35)

InChI Key

WRUVOSYKHXGAQN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolactams

Sub Class

Not Available

Direct Parent

Macrolactams

Alternative Parents

Substituents

Macrolactam
Alpha-amino acid or derivatives
Benzenesulfonamide
Benzenesulfonyl group
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Organosulfonic acid amide
Aminosulfonyl compound
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Carboxamide group
Lactam
Secondary alcohol
Secondary carboxylic acid amide
Carboxylic acid derivative
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Organic oxygen compound
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organonitrogen compound
Organooxygen compound
Organosulfur compound
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	3.29	ALOGPS
logP	3.52	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	10.96	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	125.04 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	154.48 m³·mol⁻¹	ChemAxon
Polarizability	60.99 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	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]+	231.097	30932474
DeepCCS	[M-H]-	228.701	30932474
DeepCCS	[M-2H]-	261.736	30932474
DeepCCS	[M+Na]+	238.097	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-{(2R)-2-Hydroxy-2-[(8S,11S)-8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-YL]ethyl}-N-isopentylbenzenesulfonamide	CC(C)CCN(CC(O)C1CC2=CC=C(OCCCC(=O)NC(C(C)C)C(=O)N1)C=C2)S(=O)(=O)C1=CC=CC=C1	5726.7	Standard polar	33892256
N-{(2R)-2-Hydroxy-2-[(8S,11S)-8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-YL]ethyl}-N-isopentylbenzenesulfonamide	CC(C)CCN(CC(O)C1CC2=CC=C(OCCCC(=O)NC(C(C)C)C(=O)N1)C=C2)S(=O)(=O)C1=CC=CC=C1	4083.4	Standard non polar	33892256
N-{(2R)-2-Hydroxy-2-[(8S,11S)-8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-YL]ethyl}-N-isopentylbenzenesulfonamide	CC(C)CCN(CC(O)C1CC2=CC=C(OCCCC(=O)NC(C(C)C)C(=O)N1)C=C2)S(=O)(=O)C1=CC=CC=C1	4464.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-{(2R)-2-Hydroxy-2-[(8S,11S)-8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-YL]ethyl}-N-isopentylbenzenesulfonamide,2TMS,isomer #1	CC(C)CCN(CC(O[Si](C)(C)C)C1CC2=CC=C(C=C2)OCCCC(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N1)S(=O)(=O)C1=CC=CC=C1	4162.0	Semi standard non polar	33892256
N-{(2R)-2-Hydroxy-2-[(8S,11S)-8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-YL]ethyl}-N-isopentylbenzenesulfonamide,2TMS,isomer #1	CC(C)CCN(CC(O[Si](C)(C)C)C1CC2=CC=C(C=C2)OCCCC(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N1)S(=O)(=O)C1=CC=CC=C1	3971.0	Standard non polar	33892256
N-{(2R)-2-Hydroxy-2-[(8S,11S)-8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-YL]ethyl}-N-isopentylbenzenesulfonamide,2TMS,isomer #1	CC(C)CCN(CC(O[Si](C)(C)C)C1CC2=CC=C(C=C2)OCCCC(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N1)S(=O)(=O)C1=CC=CC=C1	5786.6	Standard polar	33892256
N-{(2R)-2-Hydroxy-2-[(8S,11S)-8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-YL]ethyl}-N-isopentylbenzenesulfonamide,2TMS,isomer #2	CC(C)CCN(CC(O[Si](C)(C)C)C1CC2=CC=C(C=C2)OCCCC(=O)NC(C(C)C)C(=O)N1[Si](C)(C)C)S(=O)(=O)C1=CC=CC=C1	4194.6	Semi standard non polar	33892256
N-{(2R)-2-Hydroxy-2-[(8S,11S)-8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-YL]ethyl}-N-isopentylbenzenesulfonamide,2TMS,isomer #2	CC(C)CCN(CC(O[Si](C)(C)C)C1CC2=CC=C(C=C2)OCCCC(=O)NC(C(C)C)C(=O)N1[Si](C)(C)C)S(=O)(=O)C1=CC=CC=C1	3992.8	Standard non polar	33892256
N-{(2R)-2-Hydroxy-2-[(8S,11S)-8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-YL]ethyl}-N-isopentylbenzenesulfonamide,2TMS,isomer #2	CC(C)CCN(CC(O[Si](C)(C)C)C1CC2=CC=C(C=C2)OCCCC(=O)NC(C(C)C)C(=O)N1[Si](C)(C)C)S(=O)(=O)C1=CC=CC=C1	5856.0	Standard polar	33892256
N-{(2R)-2-Hydroxy-2-[(8S,11S)-8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-YL]ethyl}-N-isopentylbenzenesulfonamide,2TMS,isomer #3	CC(C)CCN(CC(O)C1CC2=CC=C(C=C2)OCCCC(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N1[Si](C)(C)C)S(=O)(=O)C1=CC=CC=C1	3988.6	Semi standard non polar	33892256
N-{(2R)-2-Hydroxy-2-[(8S,11S)-8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-YL]ethyl}-N-isopentylbenzenesulfonamide,2TMS,isomer #3	CC(C)CCN(CC(O)C1CC2=CC=C(C=C2)OCCCC(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N1[Si](C)(C)C)S(=O)(=O)C1=CC=CC=C1	4069.2	Standard non polar	33892256
N-{(2R)-2-Hydroxy-2-[(8S,11S)-8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-YL]ethyl}-N-isopentylbenzenesulfonamide,2TMS,isomer #3	CC(C)CCN(CC(O)C1CC2=CC=C(C=C2)OCCCC(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N1[Si](C)(C)C)S(=O)(=O)C1=CC=CC=C1	5651.6	Standard polar	33892256
N-{(2R)-2-Hydroxy-2-[(8S,11S)-8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-YL]ethyl}-N-isopentylbenzenesulfonamide,3TMS,isomer #1	CC(C)CCN(CC(O[Si](C)(C)C)C1CC2=CC=C(C=C2)OCCCC(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N1[Si](C)(C)C)S(=O)(=O)C1=CC=CC=C1	4049.2	Semi standard non polar	33892256
N-{(2R)-2-Hydroxy-2-[(8S,11S)-8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-YL]ethyl}-N-isopentylbenzenesulfonamide,3TMS,isomer #1	CC(C)CCN(CC(O[Si](C)(C)C)C1CC2=CC=C(C=C2)OCCCC(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N1[Si](C)(C)C)S(=O)(=O)C1=CC=CC=C1	4137.0	Standard non polar	33892256
N-{(2R)-2-Hydroxy-2-[(8S,11S)-8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-YL]ethyl}-N-isopentylbenzenesulfonamide,3TMS,isomer #1	CC(C)CCN(CC(O[Si](C)(C)C)C1CC2=CC=C(C=C2)OCCCC(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N1[Si](C)(C)C)S(=O)(=O)C1=CC=CC=C1	5345.9	Standard polar	33892256
N-{(2R)-2-Hydroxy-2-[(8S,11S)-8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-YL]ethyl}-N-isopentylbenzenesulfonamide,2TBDMS,isomer #1	CC(C)CCN(CC(O[Si](C)(C)C(C)(C)C)C1CC2=CC=C(C=C2)OCCCC(=O)N([Si](C)(C)C(C)(C)C)C(C(C)C)C(=O)N1)S(=O)(=O)C1=CC=CC=C1	4656.6	Semi standard non polar	33892256
N-{(2R)-2-Hydroxy-2-[(8S,11S)-8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-YL]ethyl}-N-isopentylbenzenesulfonamide,2TBDMS,isomer #1	CC(C)CCN(CC(O[Si](C)(C)C(C)(C)C)C1CC2=CC=C(C=C2)OCCCC(=O)N([Si](C)(C)C(C)(C)C)C(C(C)C)C(=O)N1)S(=O)(=O)C1=CC=CC=C1	4372.8	Standard non polar	33892256
N-{(2R)-2-Hydroxy-2-[(8S,11S)-8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-YL]ethyl}-N-isopentylbenzenesulfonamide,2TBDMS,isomer #1	CC(C)CCN(CC(O[Si](C)(C)C(C)(C)C)C1CC2=CC=C(C=C2)OCCCC(=O)N([Si](C)(C)C(C)(C)C)C(C(C)C)C(=O)N1)S(=O)(=O)C1=CC=CC=C1	5768.7	Standard polar	33892256
N-{(2R)-2-Hydroxy-2-[(8S,11S)-8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-YL]ethyl}-N-isopentylbenzenesulfonamide,2TBDMS,isomer #2	CC(C)CCN(CC(O[Si](C)(C)C(C)(C)C)C1CC2=CC=C(C=C2)OCCCC(=O)NC(C(C)C)C(=O)N1[Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC=C1	4708.1	Semi standard non polar	33892256
N-{(2R)-2-Hydroxy-2-[(8S,11S)-8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-YL]ethyl}-N-isopentylbenzenesulfonamide,2TBDMS,isomer #2	CC(C)CCN(CC(O[Si](C)(C)C(C)(C)C)C1CC2=CC=C(C=C2)OCCCC(=O)NC(C(C)C)C(=O)N1[Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC=C1	4401.3	Standard non polar	33892256
N-{(2R)-2-Hydroxy-2-[(8S,11S)-8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-YL]ethyl}-N-isopentylbenzenesulfonamide,2TBDMS,isomer #2	CC(C)CCN(CC(O[Si](C)(C)C(C)(C)C)C1CC2=CC=C(C=C2)OCCCC(=O)NC(C(C)C)C(=O)N1[Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC=C1	5879.5	Standard polar	33892256
N-{(2R)-2-Hydroxy-2-[(8S,11S)-8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-YL]ethyl}-N-isopentylbenzenesulfonamide,2TBDMS,isomer #3	CC(C)CCN(CC(O)C1CC2=CC=C(C=C2)OCCCC(=O)N([Si](C)(C)C(C)(C)C)C(C(C)C)C(=O)N1[Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC=C1	4593.8	Semi standard non polar	33892256
N-{(2R)-2-Hydroxy-2-[(8S,11S)-8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-YL]ethyl}-N-isopentylbenzenesulfonamide,2TBDMS,isomer #3	CC(C)CCN(CC(O)C1CC2=CC=C(C=C2)OCCCC(=O)N([Si](C)(C)C(C)(C)C)C(C(C)C)C(=O)N1[Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC=C1	4465.6	Standard non polar	33892256
N-{(2R)-2-Hydroxy-2-[(8S,11S)-8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-YL]ethyl}-N-isopentylbenzenesulfonamide,2TBDMS,isomer #3	CC(C)CCN(CC(O)C1CC2=CC=C(C=C2)OCCCC(=O)N([Si](C)(C)C(C)(C)C)C(C(C)C)C(=O)N1[Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC=C1	5645.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-{(2R)-2-Hydroxy-2-[(8S,11S)-8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-YL]ethyl}-N-isopentylbenzenesulfonamide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-{(2R)-2-Hydroxy-2-[(8S,11S)-8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-YL]ethyl}-N-isopentylbenzenesulfonamide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-{(2R)-2-Hydroxy-2-[(8S,11S)-8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-YL]ethyl}-N-isopentylbenzenesulfonamide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-{(2R)-2-Hydroxy-2-[(8S,11S)-8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-YL]ethyl}-N-isopentylbenzenesulfonamide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-{(2R)-2-Hydroxy-2-[(8S,11S)-8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-YL]ethyl}-N-isopentylbenzenesulfonamide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-{(2R)-2-Hydroxy-2-[(8S,11S)-8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-YL]ethyl}-N-isopentylbenzenesulfonamide GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-{(2R)-2-Hydroxy-2-[(8S,11S)-8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-YL]ethyl}-N-isopentylbenzenesulfonamide 10V, Positive-QTOF	splash10-00di-0300390000-e64c3ea0c1c8b9b1dbce	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-{(2R)-2-Hydroxy-2-[(8S,11S)-8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-YL]ethyl}-N-isopentylbenzenesulfonamide 20V, Positive-QTOF	splash10-0006-2902240000-9918f0ef79e4926bcdb5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-{(2R)-2-Hydroxy-2-[(8S,11S)-8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-YL]ethyl}-N-isopentylbenzenesulfonamide 40V, Positive-QTOF	splash10-0i2d-9747400000-c0d527433ac09595f776	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-{(2R)-2-Hydroxy-2-[(8S,11S)-8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-YL]ethyl}-N-isopentylbenzenesulfonamide 10V, Negative-QTOF	splash10-0fk9-0000090000-d6477b9abd27cda92176	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-{(2R)-2-Hydroxy-2-[(8S,11S)-8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-YL]ethyl}-N-isopentylbenzenesulfonamide 20V, Negative-QTOF	splash10-0ffx-0690050000-bf8f5faeb3053c09516b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-{(2R)-2-Hydroxy-2-[(8S,11S)-8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-YL]ethyl}-N-isopentylbenzenesulfonamide 40V, Negative-QTOF	splash10-0006-0920000000-1f241d6d82cdb8d8f9f0	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

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

17754015

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-{(2R)-2-Hydroxy-2-[(8S,11S)-8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-YL]ethyl}-N-isopentylbenzenesulfonamide (HMDB0249962)

MOL for HMDB0249962 (N-{(2R)-2-Hydroxy-2-[(8S,11S)-8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-YL]ethyl}-N-isopentylbenzenesulfonamide)

3D MOL for HMDB0249962 (N-{(2R)-2-Hydroxy-2-[(8S,11S)-8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-YL]ethyl}-N-isopentylbenzenesulfonamide)

3D SDF for HMDB0249962 (N-{(2R)-2-Hydroxy-2-[(8S,11S)-8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-YL]ethyl}-N-isopentylbenzenesulfonamide)

3D-SDF for HMDB0249962 (N-{(2R)-2-Hydroxy-2-[(8S,11S)-8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-YL]ethyl}-N-isopentylbenzenesulfonamide)

PDB for HMDB0249962 (N-{(2R)-2-Hydroxy-2-[(8S,11S)-8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-YL]ethyl}-N-isopentylbenzenesulfonamide)

3D PDB for HMDB0249962 (N-{(2R)-2-Hydroxy-2-[(8S,11S)-8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-YL]ethyl}-N-isopentylbenzenesulfonamide)

SMILES for HMDB0249962 (N-{(2R)-2-Hydroxy-2-[(8S,11S)-8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-YL]ethyl}-N-isopentylbenzenesulfonamide)

INCHI for HMDB0249962 (N-{(2R)-2-Hydroxy-2-[(8S,11S)-8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-YL]ethyl}-N-isopentylbenzenesulfonamide)

Structure for HMDB0249962 (N-{(2R)-2-Hydroxy-2-[(8S,11S)-8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-YL]ethyl}-N-isopentylbenzenesulfonamide)

3D Structure for HMDB0249962 (N-{(2R)-2-Hydroxy-2-[(8S,11S)-8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-YL]ethyl}-N-isopentylbenzenesulfonamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra