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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:38:56 UTC

Update Date

2022-03-07 02:54:35 UTC

HMDB ID

HMDB0035638

Secondary Accession Numbers

HMDB35638

Metabolite Identification

Common Name

6-Hydroxy-8-tricosanone

Description

6-Hydroxy-8-tricosanone belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Based on a literature review a small amount of articles have been published on 6-Hydroxy-8-tricosanone.

Structure

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

HMDB0035638
     RDKit          3D
6-Hydroxy-8-tricosanone
 71 70  0  0  0  0  0  0  0  0999 V2000
    8.3545    2.0656    1.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3245    1.3742    0.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6946   -0.0960    0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7437   -0.9113    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7144   -0.4256   -1.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7704   -1.2232   -2.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3506   -1.2003   -1.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7594    0.1934   -1.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3302    0.1917   -1.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0827   -0.3965    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5457   -0.3193    0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3097   -0.9072    1.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0285   -1.0178    2.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0915   -1.8147    1.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5439   -1.4714    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0739   -0.0907    0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2047    0.5440    1.1472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4635    0.5630   -1.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7761    0.0359   -1.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0922    0.6804   -2.8324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8937    0.0702   -0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2868    1.4165   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4362    1.3042    0.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6623    0.6915    0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7816    0.6044    1.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4679    1.5479    2.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0705    3.1394    1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3742    2.0688    1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3407    1.5416    1.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4199    1.8439   -0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7967   -0.4920    1.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7069   -0.1518    0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7351   -0.8534    0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1110   -1.9670    0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7424   -0.5776   -1.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5165    0.6522   -1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1158   -2.2848   -2.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9011   -0.9125   -3.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3194   -1.6789   -0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7516   -1.8326   -2.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599    0.7539   -1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8273    0.6838   -2.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0346    1.2813   -1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6955   -0.3349   -2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3017   -1.4797   -0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6220    0.0881    0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1442   -0.7830   -0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    0.7947    0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8825   -1.8939    1.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9254   -0.2874    2.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8533   -1.4199    3.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4355    0.0132    2.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0235   -1.6447    2.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9563   -2.9294    1.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5118   -2.1104    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8694   -1.7306   -0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7132    0.2675   -1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4218    1.6656   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6047   -1.0567   -1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8266    1.6416   -2.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6133   -0.5912    0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7849   -0.3878   -1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4361    1.8961    0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5623    2.0882   -1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6806    2.3249    1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1266    0.6632    1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5173   -0.3297   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0316    1.3186   -0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9232    1.5309    1.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7189    0.3575    0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5711   -0.2940    1.8771 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  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
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  7 39  1  0
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  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
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 12 49  1  0
 12 50  1  0
 13 51  1  0
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 23 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 25 71  1  0
M  END


  Mrv0541 05061308362D          

 25 24  0  0  0  0            999 V2000
   -9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3414    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6269    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9124    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2336    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5191    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8046    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0901    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3757    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6612    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0888    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4835    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6256    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0546    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  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  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17  6  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 22 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035638

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)CC(O)CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C23H46O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-20-23(25)21-22(24)19-17-6-4-2/h22,24H,3-21H2,1-2H3

> <INCHI_KEY>
GGVGQHOCWYXITR-UHFFFAOYSA-N

> <FORMULA>
C23H46O2

> <MOLECULAR_WEIGHT>
354.6101

> <EXACT_MASS>
354.349780716

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
48.332389428060374

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-hydroxytricosan-8-one

> <ALOGPS_LOGP>
8.54

> <JCHEM_LOGP>
8.278776405333332

> <ALOGPS_LOGS>
-6.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.19689014344606

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.082041443001216

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7614646119952395

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
109.78209999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.40e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxytricosan-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035638
     RDKit          3D
6-Hydroxy-8-tricosanone
 71 70  0  0  0  0  0  0  0  0999 V2000
    8.3545    2.0656    1.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3245    1.3742    0.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6946   -0.0960    0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7437   -0.9113    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7144   -0.4256   -1.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7704   -1.2232   -2.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3506   -1.2003   -1.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7594    0.1934   -1.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3302    0.1917   -1.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0827   -0.3965    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5457   -0.3193    0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3097   -0.9072    1.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0285   -1.0178    2.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0915   -1.8147    1.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5439   -1.4714    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0739   -0.0907    0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2047    0.5440    1.1472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4635    0.5630   -1.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7761    0.0359   -1.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0922    0.6804   -2.8324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8937    0.0702   -0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2868    1.4165   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4362    1.3042    0.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6623    0.6915    0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7816    0.6044    1.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4679    1.5479    2.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0705    3.1394    1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3742    2.0688    1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3407    1.5416    1.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4199    1.8439   -0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7967   -0.4920    1.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7069   -0.1518    0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7351   -0.8534    0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1110   -1.9670    0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7424   -0.5776   -1.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5165    0.6522   -1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1158   -2.2848   -2.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9011   -0.9125   -3.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3194   -1.6789   -0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7516   -1.8326   -2.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599    0.7539   -1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8273    0.6838   -2.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0346    1.2813   -1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6955   -0.3349   -2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3017   -1.4797   -0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6220    0.0881    0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1442   -0.7830   -0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    0.7947    0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8825   -1.8939    1.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9254   -0.2874    2.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8533   -1.4199    3.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4355    0.0132    2.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0235   -1.6447    2.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9563   -2.9294    1.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5118   -2.1104    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8694   -1.7306   -0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7132    0.2675   -1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4218    1.6656   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6047   -1.0567   -1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8266    1.6416   -2.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6133   -0.5912    0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7849   -0.3878   -1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4361    1.8961    0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5623    2.0882   -1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6806    2.3249    1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1266    0.6632    1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5173   -0.3297   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0316    1.3186   -0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9232    1.5309    1.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7189    0.3575    0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5711   -0.2940    1.8771 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  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 25 71  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -17.504  10.106   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.837  10.106   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -16.170   9.336   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.504   9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.836  10.106   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.170  10.106   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.503   9.336   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.169  10.106   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.835   9.336   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.502  10.106   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.168   9.336   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.834  10.106   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.501   9.336   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.167  10.106   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.833   9.336   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.499  10.106   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.836   9.336   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.166   9.336   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.503  10.106   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.168  10.106   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.835  10.106   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.169   9.336   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.502   9.336   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.169   7.796   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.502   7.796   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   17                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   18                                                       
CONECT   17    6   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   22                                                       
CONECT   20   18   23                                                       
CONECT   21   22   23                                                       
CONECT   22   19   21   24                                                  
CONECT   23   20   21   25                                                  
CONECT   24   22                                                            
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END

COMPND    HMDB0035638
HETATM    1  C1  UNL     1       8.354   2.066   1.776  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.325   1.374   0.907  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.695  -0.096   0.855  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.744  -0.911   0.014  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.714  -0.426  -1.408  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.770  -1.223  -2.270  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.351  -1.200  -1.821  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.759   0.193  -1.771  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.330   0.192  -1.344  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.083  -0.396   0.023  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.546  -0.319   0.250  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.310  -0.907   1.571  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.029  -1.018   2.148  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.092  -1.815   1.548  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.544  -1.471   0.171  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.074  -0.091   0.124  1.00  0.00           C  
HETATM   17  O1  UNL     1      -3.205   0.544   1.147  1.00  0.00           O  
HETATM   18  C17 UNL     1      -3.463   0.563  -1.169  1.00  0.00           C  
HETATM   19  C18 UNL     1      -4.776   0.036  -1.631  1.00  0.00           C  
HETATM   20  O2  UNL     1      -5.092   0.680  -2.832  1.00  0.00           O  
HETATM   21  C19 UNL     1      -5.894   0.070  -0.656  1.00  0.00           C  
HETATM   22  C20 UNL     1      -6.287   1.416  -0.149  1.00  0.00           C  
HETATM   23  C21 UNL     1      -7.436   1.304   0.826  1.00  0.00           C  
HETATM   24  C22 UNL     1      -8.662   0.692   0.189  1.00  0.00           C  
HETATM   25  C23 UNL     1      -9.782   0.604   1.227  1.00  0.00           C  
HETATM   26  H1  UNL     1       8.468   1.548   2.746  1.00  0.00           H  
HETATM   27  H2  UNL     1       8.070   3.139   1.960  1.00  0.00           H  
HETATM   28  H3  UNL     1       9.374   2.069   1.309  1.00  0.00           H  
HETATM   29  H4  UNL     1       6.341   1.542   1.373  1.00  0.00           H  
HETATM   30  H5  UNL     1       7.420   1.844  -0.106  1.00  0.00           H  
HETATM   31  H6  UNL     1       7.797  -0.492   1.878  1.00  0.00           H  
HETATM   32  H7  UNL     1       8.707  -0.152   0.390  1.00  0.00           H  
HETATM   33  H8  UNL     1       5.735  -0.853   0.475  1.00  0.00           H  
HETATM   34  H9  UNL     1       7.111  -1.967   0.069  1.00  0.00           H  
HETATM   35  H10 UNL     1       7.742  -0.578  -1.832  1.00  0.00           H  
HETATM   36  H11 UNL     1       6.516   0.652  -1.455  1.00  0.00           H  
HETATM   37  H12 UNL     1       6.116  -2.285  -2.224  1.00  0.00           H  
HETATM   38  H13 UNL     1       5.901  -0.913  -3.309  1.00  0.00           H  
HETATM   39  H14 UNL     1       4.319  -1.679  -0.809  1.00  0.00           H  
HETATM   40  H15 UNL     1       3.752  -1.833  -2.493  1.00  0.00           H  
HETATM   41  H16 UNL     1       4.360   0.754  -1.019  1.00  0.00           H  
HETATM   42  H17 UNL     1       3.827   0.684  -2.760  1.00  0.00           H  
HETATM   43  H18 UNL     1       2.035   1.281  -1.253  1.00  0.00           H  
HETATM   44  H19 UNL     1       1.695  -0.335  -2.063  1.00  0.00           H  
HETATM   45  H20 UNL     1       2.302  -1.480  -0.033  1.00  0.00           H  
HETATM   46  H21 UNL     1       2.622   0.088   0.836  1.00  0.00           H  
HETATM   47  H22 UNL     1       0.144  -0.783  -0.635  1.00  0.00           H  
HETATM   48  H23 UNL     1       0.374   0.795   0.284  1.00  0.00           H  
HETATM   49  H24 UNL     1       0.882  -1.894   1.598  1.00  0.00           H  
HETATM   50  H25 UNL     1       0.925  -0.287   2.308  1.00  0.00           H  
HETATM   51  H26 UNL     1      -0.853  -1.420   3.223  1.00  0.00           H  
HETATM   52  H27 UNL     1      -1.436   0.013   2.411  1.00  0.00           H  
HETATM   53  H28 UNL     1      -3.023  -1.645   2.199  1.00  0.00           H  
HETATM   54  H29 UNL     1      -1.956  -2.929   1.674  1.00  0.00           H  
HETATM   55  H30 UNL     1      -3.512  -2.110   0.007  1.00  0.00           H  
HETATM   56  H31 UNL     1      -1.869  -1.731  -0.651  1.00  0.00           H  
HETATM   57  H32 UNL     1      -2.713   0.267  -1.959  1.00  0.00           H  
HETATM   58  H33 UNL     1      -3.422   1.666  -1.066  1.00  0.00           H  
HETATM   59  H34 UNL     1      -4.605  -1.057  -1.880  1.00  0.00           H  
HETATM   60  H35 UNL     1      -4.827   1.642  -2.712  1.00  0.00           H  
HETATM   61  H36 UNL     1      -5.613  -0.591   0.195  1.00  0.00           H  
HETATM   62  H37 UNL     1      -6.785  -0.388  -1.173  1.00  0.00           H  
HETATM   63  H38 UNL     1      -5.436   1.896   0.353  1.00  0.00           H  
HETATM   64  H39 UNL     1      -6.562   2.088  -1.001  1.00  0.00           H  
HETATM   65  H40 UNL     1      -7.681   2.325   1.181  1.00  0.00           H  
HETATM   66  H41 UNL     1      -7.127   0.663   1.681  1.00  0.00           H  
HETATM   67  H42 UNL     1      -8.517  -0.330  -0.172  1.00  0.00           H  
HETATM   68  H43 UNL     1      -9.032   1.319  -0.645  1.00  0.00           H  
HETATM   69  H44 UNL     1      -9.923   1.531   1.787  1.00  0.00           H  
HETATM   70  H45 UNL     1     -10.719   0.357   0.692  1.00  0.00           H  
HETATM   71  H46 UNL     1      -9.571  -0.294   1.877  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6   35   36
CONECT    6    7   37   38
CONECT    7    8   39   40
CONECT    8    9   41   42
CONECT    9   10   43   44
CONECT   10   11   45   46
CONECT   11   12   47   48
CONECT   12   13   49   50
CONECT   13   14   51   52
CONECT   14   15   53   54
CONECT   15   16   55   56
CONECT   16   17   17   18
CONECT   18   19   57   58
CONECT   19   20   21   59
CONECT   20   60
CONECT   21   22   61   62
CONECT   22   23   63   64
CONECT   23   24   65   66
CONECT   24   25   67   68
CONECT   25   69   70   71
END

HMDB0035638
     RDKit          3D
6-Hydroxy-8-tricosanone
 71 70  0  0  0  0  0  0  0  0999 V2000
    8.3545    2.0656    1.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3245    1.3742    0.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6946   -0.0960    0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7437   -0.9113    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7144   -0.4256   -1.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7704   -1.2232   -2.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3506   -1.2003   -1.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7594    0.1934   -1.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3302    0.1917   -1.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0827   -0.3965    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5457   -0.3193    0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3097   -0.9072    1.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0285   -1.0178    2.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0915   -1.8147    1.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5439   -1.4714    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0739   -0.0907    0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2047    0.5440    1.1472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4635    0.5630   -1.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7761    0.0359   -1.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0922    0.6804   -2.8324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8937    0.0702   -0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2868    1.4165   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4362    1.3042    0.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6623    0.6915    0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7816    0.6044    1.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4679    1.5479    2.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0705    3.1394    1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3742    2.0688    1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3407    1.5416    1.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4199    1.8439   -0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7967   -0.4920    1.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7069   -0.1518    0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7351   -0.8534    0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1110   -1.9670    0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7424   -0.5776   -1.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5165    0.6522   -1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1158   -2.2848   -2.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9011   -0.9125   -3.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3194   -1.6789   -0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7516   -1.8326   -2.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599    0.7539   -1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8273    0.6838   -2.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0346    1.2813   -1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6955   -0.3349   -2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3017   -1.4797   -0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6220    0.0881    0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1442   -0.7830   -0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    0.7947    0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8825   -1.8939    1.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9254   -0.2874    2.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8533   -1.4199    3.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4355    0.0132    2.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0235   -1.6447    2.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9563   -2.9294    1.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5118   -2.1104    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8694   -1.7306   -0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7132    0.2675   -1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4218    1.6656   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6047   -1.0567   -1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8266    1.6416   -2.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6133   -0.5912    0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7849   -0.3878   -1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4361    1.8961    0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5623    2.0882   -1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6806    2.3249    1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1266    0.6632    1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5173   -0.3297   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0316    1.3186   -0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9232    1.5309    1.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7189    0.3575    0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5711   -0.2940    1.8771 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  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 25 71  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₃H₄₆O₂

Average Molecular Weight

354.6101

Monoisotopic Molecular Weight

354.349780716

IUPAC Name

6-hydroxytricosan-8-one

Traditional Name

6-hydroxytricosan-8-one

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)CC(O)CCCCC

InChI Identifier

InChI=1S/C23H46O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-20-23(25)21-22(24)19-17-6-4-2/h22,24H,3-21H2,1-2H3

InChI Key

GGVGQHOCWYXITR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Long-chain fatty alcohols

Alternative Parents

Substituents

Long chain fatty alcohol
Beta-hydroxy ketone
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0035638)
Cell membrane (HMDB: HMDB0035638)

Biofluid or Excreta

Urine (HMDB: HMDB0035638)

Cellular substructure

Extracellular (HMDB: HMDB0035638)
Membrane (HMDB: HMDB0035638)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035638)

Source

Endogenous

Endogenous (HMDB: HMDB0035638)

Animal

Animal (HMDB: HMDB0035638)

Exogenous

Food

Food (HMDB: HMDB0035638)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035638)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035638)

Cellular process

Cell signaling (HMDB: HMDB0035638)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035638)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035638)

Nutrient

Nutrient (HMDB: HMDB0035638)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035638)

Emulsifier (HMDB: HMDB0035638)

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
Water Solubility	7.4e-05 g/L	ALOGPS
logP	8.54	ALOGPS
logP	8.28	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	15.08	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	109.78 m³·mol⁻¹	ChemAxon
Polarizability	48.33 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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
DarkChem	[M+H]+	193.656	31661259
DarkChem	[M-H]-	195.153	31661259
DeepCCS	[M+H]+	196.036	30932474
DeepCCS	[M-H]-	193.485	30932474
DeepCCS	[M-2H]-	226.688	30932474
DeepCCS	[M+Na]+	202.379	30932474
AllCCS	[M+H]+	209.1	32859911
AllCCS	[M+H-H2O]+	206.7	32859911
AllCCS	[M+NH4]+	211.3	32859911
AllCCS	[M+Na]+	211.9	32859911
AllCCS	[M-H]-	196.1	32859911
AllCCS	[M+Na-2H]-	198.2	32859911
AllCCS	[M+HCOO]-	200.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Hydroxy-8-tricosanone	CCCCCCCCCCCCCCCC(=O)CC(O)CCCCC	3239.4	Standard polar	33892256
6-Hydroxy-8-tricosanone	CCCCCCCCCCCCCCCC(=O)CC(O)CCCCC	2612.8	Standard non polar	33892256
6-Hydroxy-8-tricosanone	CCCCCCCCCCCCCCCC(=O)CC(O)CCCCC	2637.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-Hydroxy-8-tricosanone,1TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)CC(CCCCC)O[Si](C)(C)C	2606.0	Semi standard non polar	33892256
6-Hydroxy-8-tricosanone,1TMS,isomer #2	CCCCCCCCCCCCCCCC(=CC(O)CCCCC)O[Si](C)(C)C	2696.1	Semi standard non polar	33892256
6-Hydroxy-8-tricosanone,1TMS,isomer #3	CCCCCCCCCCCCCCC=C(CC(O)CCCCC)O[Si](C)(C)C	2760.3	Semi standard non polar	33892256
6-Hydroxy-8-tricosanone,2TMS,isomer #1	CCCCCCCCCCCCCCCC(=CC(CCCCC)O[Si](C)(C)C)O[Si](C)(C)C	2754.0	Semi standard non polar	33892256
6-Hydroxy-8-tricosanone,2TMS,isomer #1	CCCCCCCCCCCCCCCC(=CC(CCCCC)O[Si](C)(C)C)O[Si](C)(C)C	2690.9	Standard non polar	33892256
6-Hydroxy-8-tricosanone,2TMS,isomer #2	CCCCCCCCCCCCCCC=C(CC(CCCCC)O[Si](C)(C)C)O[Si](C)(C)C	2746.8	Semi standard non polar	33892256
6-Hydroxy-8-tricosanone,2TMS,isomer #2	CCCCCCCCCCCCCCC=C(CC(CCCCC)O[Si](C)(C)C)O[Si](C)(C)C	2724.9	Standard non polar	33892256
6-Hydroxy-8-tricosanone,1TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)CC(CCCCC)O[Si](C)(C)C(C)(C)C	2892.0	Semi standard non polar	33892256
6-Hydroxy-8-tricosanone,1TBDMS,isomer #2	CCCCCCCCCCCCCCCC(=CC(O)CCCCC)O[Si](C)(C)C(C)(C)C	2973.2	Semi standard non polar	33892256
6-Hydroxy-8-tricosanone,1TBDMS,isomer #3	CCCCCCCCCCCCCCC=C(CC(O)CCCCC)O[Si](C)(C)C(C)(C)C	3005.8	Semi standard non polar	33892256
6-Hydroxy-8-tricosanone,2TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=CC(CCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3267.0	Semi standard non polar	33892256
6-Hydroxy-8-tricosanone,2TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=CC(CCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2999.3	Standard non polar	33892256
6-Hydroxy-8-tricosanone,2TBDMS,isomer #2	CCCCCCCCCCCCCCC=C(CC(CCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3227.4	Semi standard non polar	33892256
6-Hydroxy-8-tricosanone,2TBDMS,isomer #2	CCCCCCCCCCCCCCC=C(CC(CCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3039.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxy-8-tricosanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uyu-4952000000-486b8ac6a2e6e6d64be6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxy-8-tricosanone GC-MS (1 TMS) - 70eV, Positive	splash10-0079-9744100000-ac22e78a4a310a59fbd7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxy-8-tricosanone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - 6-Hydroxy-8-tricosanone 10V, Positive-QTOF	splash10-052r-0119000000-04f5f6157d549acb038a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-8-tricosanone 20V, Positive-QTOF	splash10-000i-6895000000-26869f4fe6d9270f1d76	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-8-tricosanone 40V, Positive-QTOF	splash10-052g-9680000000-ffdd8651fbb852fd9831	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-8-tricosanone 10V, Negative-QTOF	splash10-0udi-0119000000-8c92579db29613a30318	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-8-tricosanone 20V, Negative-QTOF	splash10-0udi-5495000000-2f15d07e2d58cf2f52a3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-8-tricosanone 40V, Negative-QTOF	splash10-0pbd-9340000000-f79b702e548d460e4e90	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-8-tricosanone 10V, Negative-QTOF	splash10-0udi-0009000000-661b99fb27e488aee84c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-8-tricosanone 20V, Negative-QTOF	splash10-0udi-2229000000-ecdec193b0444df48933	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-8-tricosanone 40V, Negative-QTOF	splash10-0k9w-9132000000-2e2f2ba085c1281197f8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-8-tricosanone 10V, Positive-QTOF	splash10-0a4i-3009000000-7bc191cbc4f2469d581d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-8-tricosanone 20V, Positive-QTOF	splash10-0aor-9213000000-69fbf04e5ac6379cb580	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-8-tricosanone 40V, Positive-QTOF	splash10-0a4l-9000000000-dd7e93373c4a2a02ede3	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB014348

KNApSAcK ID

Not Available

Chemspider ID

35013965

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751824

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 6-Hydroxy-8-tricosanone (HMDB0035638)

MOL for HMDB0035638 (6-Hydroxy-8-tricosanone)

3D MOL for HMDB0035638 (6-Hydroxy-8-tricosanone)

3D SDF for HMDB0035638 (6-Hydroxy-8-tricosanone)

3D-SDF for HMDB0035638 (6-Hydroxy-8-tricosanone)

PDB for HMDB0035638 (6-Hydroxy-8-tricosanone)

3D PDB for HMDB0035638 (6-Hydroxy-8-tricosanone)

SMILES for HMDB0035638 (6-Hydroxy-8-tricosanone)

INCHI for HMDB0035638 (6-Hydroxy-8-tricosanone)

Structure for HMDB0035638 (6-Hydroxy-8-tricosanone)

3D Structure for HMDB0035638 (6-Hydroxy-8-tricosanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra