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Showing metabocard for Laurdan (HMDB0253991)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 12:54:25 UTC
Update Date2021-09-26 23:07:39 UTC
HMDB IDHMDB0253991
Secondary Accession NumbersNone
Metabolite Identification
Common NameLaurdan
DescriptionLaurdan belongs to the class of organic compounds known as butyrophenones. Butyrophenones are compounds containing 1-phenylbutan-1-one moiety. Based on a literature review a significant number of articles have been published on Laurdan. This compound has been identified in human blood as reported by (PMID: 31557052 ). Laurdan is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Laurdan 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0253991 (Laurdan)

  Mrv1652309112114542D          

 26 27  0  0  0  0            999 V2000
   -4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 16 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
Download

3D MOL for HMDB0253991 (Laurdan)

HMDB0253991
     RDKit          3D
Laurdan
 61 62  0  0  0  0  0  0  0  0999 V2000
    8.5068    0.9356   -0.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6262   -0.2777   -1.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    0.1399   -1.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5931    1.1079   -0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3280    0.4959    0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6390    1.4214    1.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2976    1.9025    1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4025    0.6988    0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989   -0.1103    2.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034   -1.2975    1.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0395   -0.8506    1.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9468   -2.0171    1.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4976   -3.1536    1.3200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3000   -1.7512    0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1816   -2.7832    0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4593   -2.5107   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9113   -1.2250   -0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1964   -0.9509   -0.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6386    0.3393   -0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9466    0.6479   -1.4092 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3187    0.7730   -2.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9685    0.8476   -0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7493    1.3662   -0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4727    1.0928   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0288   -0.1938   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7525   -0.4666    0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5759    0.6512   -0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2474    1.4123    0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3774    1.6748   -1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1634   -0.9315   -1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4935   -0.8500   -0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6779   -0.7466   -1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5074    0.7094   -2.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6712    1.4941   -1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2846    1.9712   -0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2665    0.1548    1.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7480   -0.4479    0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2848    2.3348    1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5984    0.9412    2.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8427    2.6134    1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4165    2.3995    0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8254    0.1076    0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009    1.1280    0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7315    0.4953    2.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1588   -0.4780    2.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7758   -2.0015    1.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2385   -1.8807    2.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950   -0.1896    2.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0579   -0.3604    0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8205   -3.7890    0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1400   -3.3296   -0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8832   -1.7679   -0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5004    0.6034   -3.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8196    1.7696   -2.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1308    0.0260   -2.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8104    0.0170    0.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6789    1.7747    0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9802    0.8762   -0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0726    2.3823   -0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7499    1.8864   -0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0505    0.3322    0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 19 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 14  1  0
 25 17  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 15 50  1  0
 16 51  1  0
 18 52  1  0
 21 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 24 60  1  0
 26 61  1  0
M  END
Download

3D SDF for HMDB0253991 (Laurdan)

  Mrv1652309112114542D          

 26 27  0  0  0  0            999 V2000
   -4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 16 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253991

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCC(=O)C1=CC2=C(C=C1)C=C(C=C2)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H35NO/c1-4-5-6-7-8-9-10-11-12-13-24(26)22-15-14-21-19-23(25(2)3)17-16-20(21)18-22/h14-19H,4-13H2,1-3H3

> <INCHI_KEY>
JHDGGIDITFLRJY-UHFFFAOYSA-N

> <FORMULA>
C24H35NO

> <MOLECULAR_WEIGHT>
353.55

> <EXACT_MASS>
353.271864751

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
45.78507405735988

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[6-(dimethylamino)naphthalen-2-yl]dodecan-1-one

> <ALOGPS_LOGP>
7.37

> <JCHEM_LOGP>
7.330067782

> <ALOGPS_LOGS>
-6.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.080441681092417

> <JCHEM_PKA_STRONGEST_BASIC>
4.957306137542974

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
113.37549999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.30e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[6-(dimethylamino)naphthalen-2-yl]dodecan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0253991 (Laurdan)

HMDB0253991
     RDKit          3D
Laurdan
 61 62  0  0  0  0  0  0  0  0999 V2000
    8.5068    0.9356   -0.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6262   -0.2777   -1.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    0.1399   -1.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5931    1.1079   -0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3280    0.4959    0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6390    1.4214    1.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2976    1.9025    1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4025    0.6988    0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989   -0.1103    2.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034   -1.2975    1.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0395   -0.8506    1.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9468   -2.0171    1.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4976   -3.1536    1.3200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3000   -1.7512    0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1816   -2.7832    0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4593   -2.5107   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9113   -1.2250   -0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1964   -0.9509   -0.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6386    0.3393   -0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9466    0.6479   -1.4092 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3187    0.7730   -2.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9685    0.8476   -0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7493    1.3662   -0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4727    1.0928   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0288   -0.1938   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7525   -0.4666    0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5759    0.6512   -0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2474    1.4123    0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3774    1.6748   -1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1634   -0.9315   -1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4935   -0.8500   -0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6779   -0.7466   -1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5074    0.7094   -2.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6712    1.4941   -1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2846    1.9712   -0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2665    0.1548    1.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7480   -0.4479    0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2848    2.3348    1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5984    0.9412    2.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8427    2.6134    1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4165    2.3995    0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8254    0.1076    0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009    1.1280    0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7315    0.4953    2.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1588   -0.4780    2.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7758   -2.0015    1.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2385   -1.8807    2.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950   -0.1896    2.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0579   -0.3604    0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8205   -3.7890    0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1400   -3.3296   -0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8832   -1.7679   -0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5004    0.6034   -3.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8196    1.7696   -2.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1308    0.0260   -2.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8104    0.0170    0.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6789    1.7747    0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9802    0.8762   -0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0726    2.3823   -0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7499    1.8864   -0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0505    0.3322    0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 19 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 14  1  0
 25 17  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 15 50  1  0
 16 51  1  0
 18 52  1  0
 21 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 24 60  1  0
 26 61  1  0
M  END
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PDB for HMDB0253991 (Laurdan)

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      -8.002 -15.400   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668 -16.170   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335 -15.400   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667 -15.400   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000 -15.400   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667 -15.400   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335 -15.400   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.668 -17.710   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.002 -15.400   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669 -15.400   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336 -13.090   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003 -13.090   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337 -15.400   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      14.670 -13.090   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   17   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   16                                                       
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END
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3D PDB for HMDB0253991 (Laurdan)

COMPND    HMDB0253991
HETATM    1  C1  UNL     1       8.507   0.936  -0.890  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.626  -0.278  -1.094  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.300   0.140  -1.682  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.593   1.108  -0.749  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.328   0.496   0.592  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.639   1.421   1.537  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.298   1.902   1.073  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.402   0.699   0.867  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.199  -0.110   2.109  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.303  -1.297   1.850  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.039  -0.851   1.369  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.947  -2.017   1.113  1.00  0.00           C  
HETATM   13  O1  UNL     1      -0.498  -3.154   1.320  1.00  0.00           O  
HETATM   14  C13 UNL     1      -2.300  -1.751   0.637  1.00  0.00           C  
HETATM   15  C14 UNL     1      -3.182  -2.783   0.384  1.00  0.00           C  
HETATM   16  C15 UNL     1      -4.459  -2.511  -0.067  1.00  0.00           C  
HETATM   17  C16 UNL     1      -4.911  -1.225  -0.282  1.00  0.00           C  
HETATM   18  C17 UNL     1      -6.196  -0.951  -0.735  1.00  0.00           C  
HETATM   19  C18 UNL     1      -6.639   0.339  -0.947  1.00  0.00           C  
HETATM   20  N1  UNL     1      -7.947   0.648  -1.409  1.00  0.00           N  
HETATM   21  C19 UNL     1      -8.319   0.773  -2.784  1.00  0.00           C  
HETATM   22  C20 UNL     1      -8.969   0.848  -0.391  1.00  0.00           C  
HETATM   23  C21 UNL     1      -5.749   1.366  -0.691  1.00  0.00           C  
HETATM   24  C22 UNL     1      -4.473   1.093  -0.241  1.00  0.00           C  
HETATM   25  C23 UNL     1      -4.029  -0.194  -0.028  1.00  0.00           C  
HETATM   26  C24 UNL     1      -2.753  -0.467   0.422  1.00  0.00           C  
HETATM   27  H1  UNL     1       9.576   0.651  -0.820  1.00  0.00           H  
HETATM   28  H2  UNL     1       8.247   1.412   0.097  1.00  0.00           H  
HETATM   29  H3  UNL     1       8.377   1.675  -1.696  1.00  0.00           H  
HETATM   30  H4  UNL     1       8.163  -0.931  -1.813  1.00  0.00           H  
HETATM   31  H5  UNL     1       7.494  -0.850  -0.178  1.00  0.00           H  
HETATM   32  H6  UNL     1       5.678  -0.747  -1.887  1.00  0.00           H  
HETATM   33  H7  UNL     1       6.507   0.709  -2.614  1.00  0.00           H  
HETATM   34  H8  UNL     1       4.671   1.494  -1.186  1.00  0.00           H  
HETATM   35  H9  UNL     1       6.285   1.971  -0.614  1.00  0.00           H  
HETATM   36  H10 UNL     1       6.267   0.155   1.096  1.00  0.00           H  
HETATM   37  H11 UNL     1       4.748  -0.448   0.407  1.00  0.00           H  
HETATM   38  H12 UNL     1       5.285   2.335   1.609  1.00  0.00           H  
HETATM   39  H13 UNL     1       4.598   0.941   2.542  1.00  0.00           H  
HETATM   40  H14 UNL     1       2.843   2.613   1.803  1.00  0.00           H  
HETATM   41  H15 UNL     1       3.416   2.400   0.090  1.00  0.00           H  
HETATM   42  H16 UNL     1       2.825   0.108   0.041  1.00  0.00           H  
HETATM   43  H17 UNL     1       1.401   1.128   0.591  1.00  0.00           H  
HETATM   44  H18 UNL     1       1.732   0.495   2.915  1.00  0.00           H  
HETATM   45  H19 UNL     1       3.159  -0.478   2.545  1.00  0.00           H  
HETATM   46  H20 UNL     1       1.776  -2.002   1.103  1.00  0.00           H  
HETATM   47  H21 UNL     1       1.239  -1.881   2.784  1.00  0.00           H  
HETATM   48  H22 UNL     1      -0.495  -0.190   2.120  1.00  0.00           H  
HETATM   49  H23 UNL     1       0.058  -0.360   0.358  1.00  0.00           H  
HETATM   50  H24 UNL     1      -2.821  -3.789   0.554  1.00  0.00           H  
HETATM   51  H25 UNL     1      -5.140  -3.330  -0.261  1.00  0.00           H  
HETATM   52  H26 UNL     1      -6.883  -1.768  -0.932  1.00  0.00           H  
HETATM   53  H27 UNL     1      -7.500   0.603  -3.483  1.00  0.00           H  
HETATM   54  H28 UNL     1      -8.820   1.770  -2.930  1.00  0.00           H  
HETATM   55  H29 UNL     1      -9.131   0.026  -2.983  1.00  0.00           H  
HETATM   56  H30 UNL     1      -8.810   0.017   0.353  1.00  0.00           H  
HETATM   57  H31 UNL     1      -8.679   1.775   0.156  1.00  0.00           H  
HETATM   58  H32 UNL     1      -9.980   0.876  -0.797  1.00  0.00           H  
HETATM   59  H33 UNL     1      -6.073   2.382  -0.849  1.00  0.00           H  
HETATM   60  H34 UNL     1      -3.750   1.886  -0.030  1.00  0.00           H  
HETATM   61  H35 UNL     1      -2.051   0.332   0.625  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6   36   37
CONECT    6    7   38   39
CONECT    7    8   40   41
CONECT    8    9   42   43
CONECT    9   10   44   45
CONECT   10   11   46   47
CONECT   11   12   48   49
CONECT   12   13   13   14
CONECT   14   15   15   26
CONECT   15   16   50
CONECT   16   17   17   51
CONECT   17   18   25
CONECT   18   19   19   52
CONECT   19   20   23
CONECT   20   21   22
CONECT   21   53   54   55
CONECT   22   56   57   58
CONECT   23   24   24   59
CONECT   24   25   60
CONECT   25   26   26
CONECT   26   61
END
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SMILES for HMDB0253991 (Laurdan)

CCCCCCCCCCCC(=O)C1=CC2=C(C=C1)C=C(C=C2)N(C)C
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INCHI for HMDB0253991 (Laurdan)

InChI=1S/C24H35NO/c1-4-5-6-7-8-9-10-11-12-13-24(26)22-15-14-21-19-23(25(2)3)17-16-20(21)18-22/h14-19H,4-13H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
6-Dodecanoyl-2-dimethylaminonaphthaleneHMDB
6-Lauroyl-2-dimethylaminonaphthaleneHMDB
Chemical FormulaC24H35NO
Average Molecular Weight353.55
Monoisotopic Molecular Weight353.271864751
IUPAC Name1-[6-(dimethylamino)naphthalen-2-yl]dodecan-1-one
Traditional Name1-[6-(dimethylamino)naphthalen-2-yl]dodecan-1-one
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCC(=O)C1=CC2=C(C=C1)C=C(C=C2)N(C)C
InChI Identifier
InChI=1S/C24H35NO/c1-4-5-6-7-8-9-10-11-12-13-24(26)22-15-14-21-19-23(25(2)3)17-16-20(21)18-22/h14-19H,4-13H2,1-3H3
InChI KeyJHDGGIDITFLRJY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as butyrophenones. Butyrophenones are compounds containing 1-phenylbutan-1-one moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassButyrophenones
Direct ParentButyrophenones
Alternative Parents
Substituents
  • Butyrophenone
  • Naphthalene
  • Tertiary aliphatic/aromatic amine
  • Aryl ketone
  • Aryl alkyl ketone
  • Dialkylarylamine
  • Ketone
  • Tertiary amine
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Amine
  • Organic nitrogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID94733
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkLaurdan
METLIN IDNot Available
PubChem Compound104983
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]