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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:01:34 UTC

Update Date

2021-09-26 23:02:35 UTC

HMDB ID

HMDB0250876

Secondary Accession Numbers

None

Metabolite Identification

Common Name

11-(Dansylamino)undecanoic acid

Description

11-[5-(dimethylamino)naphthalene-1-sulfonamido]undecanoic acid belongs to the class of organic compounds known as 1-naphthalene sulfonic acids and derivatives. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group (or a derivative thereof) at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. 11-[5-(dimethylamino)naphthalene-1-sulfonamido]undecanoic acid is a strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). 11-(dansylamino)undecanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 11-(Dansylamino)undecanoic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv0541 05031419262D          

 30 31  0  0  0  0            999 V2000
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    3.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 20 19  2  0  0  0  0
 21 15  2  0  0  0  0
 21 19  1  0  0  0  0
 22 16  2  0  0  0  0
 22 20  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25  1  1  0  0  0  0
 25  2  1  0  0  0  0
 25 21  1  0  0  0  0
 26 23  2  0  0  0  0
 27 23  1  0  0  0  0
 30 22  1  0  0  0  0
 30 24  1  0  0  0  0
 30 28  2  0  0  0  0
 30 29  2  0  0  0  0
M  END

HMDB0250876
     RDKit          3D
11-(Dansylamino)undecanoic acid
 64 65  0  0  0  0  0  0  0  0999 V2000
   -7.7118    0.9321    1.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7658    0.6891    0.4800 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0330    0.3246   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5788    0.8171   -0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5051    1.8301   -1.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3592    1.9853   -1.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2419    1.1777   -1.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3055    0.1754   -0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2018   -0.6715   -0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8036   -0.4359   -1.7075 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.1058   -0.7674   -3.1410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2870    1.0005   -1.5973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5021   -1.4298   -1.1823 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1222   -1.0350    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0027   -1.8625    0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2126   -1.7461   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7736   -0.3792   -0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1959    0.2475    0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2541   -0.5432    1.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5156   -0.6979    0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1521    0.6099    0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4000    0.3498   -0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0890    1.6557   -0.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2979    1.3311   -1.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6187    0.1435   -1.6955 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1003    2.3832   -1.9053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2992   -1.6701    0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4684   -1.8198    0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5601   -0.9986    0.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4688    0.0143   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2373    1.9084    2.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1953    0.1145    2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6896    1.0866    2.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8670   -0.4584   -0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5187    1.1961   -0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7299   -0.1115    0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3580    2.4886   -1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2606    2.7702   -2.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3612    1.3291   -2.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6874   -2.4347   -1.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3223    0.0146    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9365   -0.8418    0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2543   -1.5745    1.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6886   -2.9418    0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9810   -2.5140    0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8601   -2.0597   -1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6859   -0.4883   -0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    0.2803   -0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4879    1.2830    0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2955    0.2505    1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4718   -0.0462    2.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8672   -1.5530    1.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2299   -1.2746    1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3178   -1.2600   -0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4149    1.1993   -0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4726    1.1671    1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0890   -0.1473   -1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0937   -0.2656    0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3545    2.2478   -1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3377    2.1837    0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6949    2.9188   -1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4732   -2.3497    0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5040   -2.6132    1.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4690   -1.1142    1.3874 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  9 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30  4  1  0
 30  8  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 26 61  1  0
 27 62  1  0
 28 63  1  0
 29 64  1  0
M  END

  Mrv0541 05031419262D          

 30 31  0  0  0  0            999 V2000
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    3.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 20 19  2  0  0  0  0
 21 15  2  0  0  0  0
 21 19  1  0  0  0  0
 22 16  2  0  0  0  0
 22 20  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25  1  1  0  0  0  0
 25  2  1  0  0  0  0
 25 21  1  0  0  0  0
 26 23  2  0  0  0  0
 27 23  1  0  0  0  0
 30 22  1  0  0  0  0
 30 24  1  0  0  0  0
 30 28  2  0  0  0  0
 30 29  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250876

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H34N2O4S/c1-25(2)21-15-11-14-20-19(21)13-12-16-22(20)30(28,29)24-18-10-8-6-4-3-5-7-9-17-23(26)27/h11-16,24H,3-10,17-18H2,1-2H3,(H,26,27)

> <INCHI_KEY>
CEPGVMDMVJGHFQ-UHFFFAOYSA-N

> <FORMULA>
C23H34N2O4S

> <MOLECULAR_WEIGHT>
434.592

> <EXACT_MASS>
434.223928276

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
49.374915035473784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11-[5-(dimethylamino)naphthalene-1-sulfonamido]undecanoic acid

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
4.537861676610992

> <ALOGPS_LOGS>
-5.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.913948156434575

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.12079537178944

> <JCHEM_PKA_STRONGEST_BASIC>
4.45989690062377

> <JCHEM_POLAR_SURFACE_AREA>
86.71000000000001

> <JCHEM_REFRACTIVITY>
121.73739999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.15e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-[5-(dimethylamino)naphthalene-1-sulfonamido]undecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250876
     RDKit          3D
11-(Dansylamino)undecanoic acid
 64 65  0  0  0  0  0  0  0  0999 V2000
   -7.7118    0.9321    1.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7658    0.6891    0.4800 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0330    0.3246   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5788    0.8171   -0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5051    1.8301   -1.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3592    1.9853   -1.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2419    1.1777   -1.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3055    0.1754   -0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2018   -0.6715   -0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8036   -0.4359   -1.7075 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.1058   -0.7674   -3.1410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2870    1.0005   -1.5973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5021   -1.4298   -1.1823 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1222   -1.0350    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0027   -1.8625    0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2126   -1.7461   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7736   -0.3792   -0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1959    0.2475    0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2541   -0.5432    1.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5156   -0.6979    0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1521    0.6099    0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4000    0.3498   -0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0890    1.6557   -0.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2979    1.3311   -1.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6187    0.1435   -1.6955 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1003    2.3832   -1.9053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2992   -1.6701    0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4684   -1.8198    0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5601   -0.9986    0.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4688    0.0143   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2373    1.9084    2.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1953    0.1145    2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6896    1.0866    2.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8670   -0.4584   -0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5187    1.1961   -0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7299   -0.1115    0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3580    2.4886   -1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2606    2.7702   -2.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3612    1.3291   -2.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6874   -2.4347   -1.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3223    0.0146    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9365   -0.8418    0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2543   -1.5745    1.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6886   -2.9418    0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9810   -2.5140    0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8601   -2.0597   -1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6859   -0.4883   -0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    0.2803   -0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4879    1.2830    0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2955    0.2505    1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4718   -0.0462    2.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8672   -1.5530    1.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2299   -1.2746    1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3178   -1.2600   -0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4149    1.1993   -0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4726    1.1671    1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0890   -0.1473   -1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0937   -0.2656    0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3545    2.2478   -1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3377    2.1837    0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6949    2.9188   -1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4732   -2.3497    0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5040   -2.6132    1.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4690   -1.1142    1.3874 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  9 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30  4  1  0
 30  8  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 26 61  1  0
 27 62  1  0
 28 63  1  0
 29 64  1  0
M  END

HEADER    PROTEIN                                 03-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   30  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1   25                                                            
CONECT    2   25                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   17                                                       
CONECT   10    8   18                                                       
CONECT   11   14   15                                                       
CONECT   12   13   16                                                       
CONECT   13   12   19                                                       
CONECT   14   11   20                                                       
CONECT   15   11   21                                                       
CONECT   16   12   22                                                       
CONECT   17    9   23                                                       
CONECT   18   10   24                                                       
CONECT   19   13   20   21                                                  
CONECT   20   14   19   22                                                  
CONECT   21   15   19   25                                                  
CONECT   22   16   20   30                                                  
CONECT   23   17   26   27                                                  
CONECT   24   18   30                                                       
CONECT   25    1    2   21                                                  
CONECT   26   23                                                            
CONECT   27   23                                                            
CONECT   28   30                                                            
CONECT   29   30                                                            
CONECT   30   22   24   28   29                                             
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

COMPND    HMDB0250876
HETATM    1  C1  UNL     1      -7.712   0.932   1.901  1.00  0.00           C  
HETATM    2  N1  UNL     1      -7.766   0.689   0.480  1.00  0.00           N  
HETATM    3  C2  UNL     1      -9.033   0.325  -0.108  1.00  0.00           C  
HETATM    4  C3  UNL     1      -6.579   0.817  -0.280  1.00  0.00           C  
HETATM    5  C4  UNL     1      -6.505   1.830  -1.237  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.359   1.985  -1.979  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.242   1.178  -1.834  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.306   0.175  -0.892  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.202  -0.672  -0.717  1.00  0.00           C  
HETATM   10  S1  UNL     1      -1.804  -0.436  -1.707  1.00  0.00           S  
HETATM   11  O1  UNL     1      -2.106  -0.767  -3.141  1.00  0.00           O  
HETATM   12  O2  UNL     1      -1.287   1.001  -1.597  1.00  0.00           O  
HETATM   13  N2  UNL     1      -0.502  -1.430  -1.182  1.00  0.00           N  
HETATM   14  C9  UNL     1      -0.122  -1.035   0.155  1.00  0.00           C  
HETATM   15  C10 UNL     1       1.003  -1.862   0.698  1.00  0.00           C  
HETATM   16  C11 UNL     1       2.213  -1.746  -0.181  1.00  0.00           C  
HETATM   17  C12 UNL     1       2.774  -0.379  -0.337  1.00  0.00           C  
HETATM   18  C13 UNL     1       3.196   0.248   0.969  1.00  0.00           C  
HETATM   19  C14 UNL     1       4.254  -0.543   1.681  1.00  0.00           C  
HETATM   20  C15 UNL     1       5.516  -0.698   0.874  1.00  0.00           C  
HETATM   21  C16 UNL     1       6.152   0.610   0.526  1.00  0.00           C  
HETATM   22  C17 UNL     1       7.400   0.350  -0.278  1.00  0.00           C  
HETATM   23  C18 UNL     1       8.089   1.656  -0.659  1.00  0.00           C  
HETATM   24  C19 UNL     1       9.298   1.331  -1.441  1.00  0.00           C  
HETATM   25  O3  UNL     1       9.619   0.143  -1.695  1.00  0.00           O  
HETATM   26  O4  UNL     1      10.100   2.383  -1.905  1.00  0.00           O  
HETATM   27  C20 UNL     1      -3.299  -1.670   0.220  1.00  0.00           C  
HETATM   28  C21 UNL     1      -4.468  -1.820   0.968  1.00  0.00           C  
HETATM   29  C22 UNL     1      -5.560  -0.999   0.813  1.00  0.00           C  
HETATM   30  C23 UNL     1      -5.469   0.014  -0.136  1.00  0.00           C  
HETATM   31  H1  UNL     1      -8.237   1.908   2.079  1.00  0.00           H  
HETATM   32  H2  UNL     1      -8.195   0.114   2.484  1.00  0.00           H  
HETATM   33  H3  UNL     1      -6.690   1.087   2.281  1.00  0.00           H  
HETATM   34  H4  UNL     1      -8.867  -0.458  -0.892  1.00  0.00           H  
HETATM   35  H5  UNL     1      -9.519   1.196  -0.608  1.00  0.00           H  
HETATM   36  H6  UNL     1      -9.730  -0.111   0.617  1.00  0.00           H  
HETATM   37  H7  UNL     1      -7.358   2.489  -1.386  1.00  0.00           H  
HETATM   38  H8  UNL     1      -5.261   2.770  -2.742  1.00  0.00           H  
HETATM   39  H9  UNL     1      -3.361   1.329  -2.443  1.00  0.00           H  
HETATM   40  H10 UNL     1      -0.687  -2.435  -1.279  1.00  0.00           H  
HETATM   41  H11 UNL     1       0.322   0.015   0.002  1.00  0.00           H  
HETATM   42  H12 UNL     1      -0.936  -0.842   0.855  1.00  0.00           H  
HETATM   43  H13 UNL     1       1.254  -1.574   1.747  1.00  0.00           H  
HETATM   44  H14 UNL     1       0.689  -2.942   0.677  1.00  0.00           H  
HETATM   45  H15 UNL     1       2.981  -2.514   0.070  1.00  0.00           H  
HETATM   46  H16 UNL     1       1.860  -2.060  -1.212  1.00  0.00           H  
HETATM   47  H17 UNL     1       3.686  -0.488  -0.990  1.00  0.00           H  
HETATM   48  H18 UNL     1       2.076   0.280  -0.849  1.00  0.00           H  
HETATM   49  H19 UNL     1       3.488   1.283   0.769  1.00  0.00           H  
HETATM   50  H20 UNL     1       2.296   0.250   1.628  1.00  0.00           H  
HETATM   51  H21 UNL     1       4.472  -0.046   2.638  1.00  0.00           H  
HETATM   52  H22 UNL     1       3.867  -1.553   1.888  1.00  0.00           H  
HETATM   53  H23 UNL     1       6.230  -1.275   1.523  1.00  0.00           H  
HETATM   54  H24 UNL     1       5.318  -1.260  -0.042  1.00  0.00           H  
HETATM   55  H25 UNL     1       5.415   1.199  -0.065  1.00  0.00           H  
HETATM   56  H26 UNL     1       6.473   1.167   1.438  1.00  0.00           H  
HETATM   57  H27 UNL     1       7.089  -0.147  -1.241  1.00  0.00           H  
HETATM   58  H28 UNL     1       8.094  -0.266   0.296  1.00  0.00           H  
HETATM   59  H29 UNL     1       7.355   2.248  -1.237  1.00  0.00           H  
HETATM   60  H30 UNL     1       8.338   2.184   0.299  1.00  0.00           H  
HETATM   61  H31 UNL     1      10.695   2.919  -1.291  1.00  0.00           H  
HETATM   62  H32 UNL     1      -2.473  -2.350   0.344  1.00  0.00           H  
HETATM   63  H33 UNL     1      -4.504  -2.613   1.692  1.00  0.00           H  
HETATM   64  H34 UNL     1      -6.469  -1.114   1.387  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    4
CONECT    3   34   35   36
CONECT    4    5    5   30
CONECT    5    6   37
CONECT    6    7    7   38
CONECT    7    8   39
CONECT    8    9    9   30
CONECT    9   10   27
CONECT   10   11   11   12   12
CONECT   10   13
CONECT   13   14   40
CONECT   14   15   41   42
CONECT   15   16   43   44
CONECT   16   17   45   46
CONECT   17   18   47   48
CONECT   18   19   49   50
CONECT   19   20   51   52
CONECT   20   21   53   54
CONECT   21   22   55   56
CONECT   22   23   57   58
CONECT   23   24   59   60
CONECT   24   25   25   26
CONECT   26   61
CONECT   27   28   28   62
CONECT   28   29   63
CONECT   29   30   30   64
END

HMDB0250876
     RDKit          3D
11-(Dansylamino)undecanoic acid
 64 65  0  0  0  0  0  0  0  0999 V2000
   -7.7118    0.9321    1.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7658    0.6891    0.4800 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0330    0.3246   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5788    0.8171   -0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5051    1.8301   -1.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3592    1.9853   -1.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2419    1.1777   -1.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3055    0.1754   -0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2018   -0.6715   -0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8036   -0.4359   -1.7075 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.1058   -0.7674   -3.1410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2870    1.0005   -1.5973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5021   -1.4298   -1.1823 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1222   -1.0350    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0027   -1.8625    0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2126   -1.7461   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7736   -0.3792   -0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1959    0.2475    0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2541   -0.5432    1.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5156   -0.6979    0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1521    0.6099    0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4000    0.3498   -0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0890    1.6557   -0.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2979    1.3311   -1.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6187    0.1435   -1.6955 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1003    2.3832   -1.9053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2992   -1.6701    0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4684   -1.8198    0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5601   -0.9986    0.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4688    0.0143   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2373    1.9084    2.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1953    0.1145    2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6896    1.0866    2.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8670   -0.4584   -0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5187    1.1961   -0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7299   -0.1115    0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3580    2.4886   -1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2606    2.7702   -2.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3612    1.3291   -2.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6874   -2.4347   -1.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3223    0.0146    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9365   -0.8418    0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2543   -1.5745    1.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6886   -2.9418    0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9810   -2.5140    0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8601   -2.0597   -1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6859   -0.4883   -0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    0.2803   -0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4879    1.2830    0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2955    0.2505    1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4718   -0.0462    2.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8672   -1.5530    1.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2299   -1.2746    1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3178   -1.2600   -0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4149    1.1993   -0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4726    1.1671    1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0890   -0.1473   -1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0937   -0.2656    0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3545    2.2478   -1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3377    2.1837    0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6949    2.9188   -1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4732   -2.3497    0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5040   -2.6132    1.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4690   -1.1142    1.3874 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  9 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30  4  1  0
 30  8  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
 13 40  1  0
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 15 43  1  0
 15 44  1  0
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 19 51  1  0
 19 52  1  0
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 20 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 26 61  1  0
 27 62  1  0
 28 63  1  0
 29 64  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
11-[5-(Dimethylamino)naphthalene-1-sulfonamido]undecanoate	Generator
11-[5-(Dimethylamino)naphthalene-1-sulphonamido]undecanoate	Generator
11-[5-(Dimethylamino)naphthalene-1-sulphonamido]undecanoic acid	Generator
11-(dansylamino)Undecanoic acid	MeSH
DAUDA-11	MeSH
11-((5-Dimethylaminonaphthalene-1-sulfonyl)amino)undecanoic acid	MeSH
11-DAUDA	MeSH

Chemical Formula

C₂₃H₃₄N₂O₄S

Average Molecular Weight

434.592

Monoisotopic Molecular Weight

434.223928276

IUPAC Name

11-[5-(dimethylamino)naphthalene-1-sulfonamido]undecanoic acid

Traditional Name

11-[5-(dimethylamino)naphthalene-1-sulfonamido]undecanoic acid

CAS Registry Number

Not Available

SMILES

CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C23H34N2O4S/c1-25(2)21-15-11-14-20-19(21)13-12-16-22(20)30(28,29)24-18-10-8-6-4-3-5-7-9-17-23(26)27/h11-16,24H,3-10,17-18H2,1-2H3,(H,26,27)

InChI Key

CEPGVMDMVJGHFQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-naphthalene sulfonic acids and derivatives. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group (or a derivative thereof) at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthalene sulfonic acids and derivatives

Direct Parent

1-naphthalene sulfonic acids and derivatives

Alternative Parents

Substituents

1-naphthalene sulfonic acid or derivatives
Naphthalene sulfonamide
1-naphthalene sulfonamide
Tertiary aliphatic/aromatic amine
Medium-chain fatty acid
Dialkylarylamine
Organosulfonic acid amide
Fatty acyl
Fatty acid
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Amino acid or derivatives
Amino acid
Tertiary amine
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	3.52	ALOGPS
logP	4.54	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	5.12	ChemAxon
pKa (Strongest Basic)	4.46	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	86.71 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	121.74 m³·mol⁻¹	ChemAxon
Polarizability	49.37 Å³	ChemAxon
Number of Rings	2	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]+	194.743	30932474
DeepCCS	[M-H]-	192.385	30932474
DeepCCS	[M-2H]-	226.051	30932474
DeepCCS	[M+Na]+	201.279	30932474
AllCCS	[M+H]+	204.8	32859911
AllCCS	[M+H-H2O]+	202.8	32859911
AllCCS	[M+NH4]+	206.6	32859911
AllCCS	[M+Na]+	207.1	32859911
AllCCS	[M-H]-	200.2	32859911
AllCCS	[M+Na-2H]-	201.9	32859911
AllCCS	[M+HCOO]-	203.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
11-(Dansylamino)undecanoic acid	CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCCCCCCCCCCC(O)=O	5258.6	Standard polar	33892256
11-(Dansylamino)undecanoic acid	CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCCCCCCCCCCC(O)=O	3563.3	Standard non polar	33892256
11-(Dansylamino)undecanoic acid	CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCCCCCCCCCCC(O)=O	3682.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
11-(Dansylamino)undecanoic acid,2TMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)N(CCCCCCCCCCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	3534.2	Semi standard non polar	33892256
11-(Dansylamino)undecanoic acid,2TMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)N(CCCCCCCCCCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	3576.8	Standard non polar	33892256
11-(Dansylamino)undecanoic acid,2TMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)N(CCCCCCCCCCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	4428.0	Standard polar	33892256
11-(Dansylamino)undecanoic acid,2TBDMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)N(CCCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C12	4054.1	Semi standard non polar	33892256
11-(Dansylamino)undecanoic acid,2TBDMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)N(CCCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C12	4012.6	Standard non polar	33892256
11-(Dansylamino)undecanoic acid,2TBDMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)N(CCCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C12	4403.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 11-(Dansylamino)undecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ox-4659000000-5c5a1afd30b63a14f908	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-(Dansylamino)undecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-(Dansylamino)undecanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-(Dansylamino)undecanoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-(Dansylamino)undecanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-(Dansylamino)undecanoic acid GC-MS (TBDMS_1_2) - 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 - 11-(Dansylamino)undecanoic acid 10V, Negative-QTOF	splash10-001i-0000900000-bdad8be5d5faca37be50	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-(Dansylamino)undecanoic acid 20V, Negative-QTOF	splash10-00si-0304900000-e7b13d65f6d694e54683	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-(Dansylamino)undecanoic acid 40V, Negative-QTOF	splash10-0w93-6934300000-d7bdbfb76af155dd81fc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-(Dansylamino)undecanoic acid 10V, Positive-QTOF	splash10-00kr-0007900000-f4979e46826820e7d4cf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-(Dansylamino)undecanoic acid 20V, Positive-QTOF	splash10-00dj-2918200000-45915e2bff68628b2009	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-(Dansylamino)undecanoic acid 40V, Positive-QTOF	splash10-05aj-9600000000-9a144b350059c8e6d532	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

122016

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 11-(Dansylamino)undecanoic acid (HMDB0250876)

MOL for HMDB0250876 (11-(Dansylamino)undecanoic acid)

3D MOL for HMDB0250876 (11-(Dansylamino)undecanoic acid)

3D SDF for HMDB0250876 (11-(Dansylamino)undecanoic acid)

3D-SDF for HMDB0250876 (11-(Dansylamino)undecanoic acid)

PDB for HMDB0250876 (11-(Dansylamino)undecanoic acid)

3D PDB for HMDB0250876 (11-(Dansylamino)undecanoic acid)

SMILES for HMDB0250876 (11-(Dansylamino)undecanoic acid)

INCHI for HMDB0250876 (11-(Dansylamino)undecanoic acid)

Structure for HMDB0250876 (11-(Dansylamino)undecanoic acid)

3D Structure for HMDB0250876 (11-(Dansylamino)undecanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra