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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:50:48 UTC

Update Date

2022-03-07 02:55:48 UTC

HMDB ID

HMDB0038525

Secondary Accession Numbers

HMDB38525

Metabolite Identification

Common Name

3-(10-Heptadecenyl)phenol

Description

3-(10-Heptadecenyl)phenol belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position. 3-(10-Heptadecenyl)phenol has been detected, but not quantified in, fats and oils. This could make 3-(10-heptadecenyl)phenol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-(10-Heptadecenyl)phenol.

Structure

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

HMDB0038525
     RDKit          3D
3-(10-Heptadecenyl)phenol
 62 62  0  0  0  0  0  0  0  0999 V2000
    9.9169    0.0842   -1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6415   -0.6818   -1.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0459    0.0380    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7600   -0.6040    0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7199   -0.6279   -0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4638   -1.2917    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9484   -0.5345    1.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943    0.0587    1.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857    0.0504    0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5029   -0.6036    0.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0924    0.0969    1.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4304    1.5227    1.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4168    1.6437    0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041    0.9447    0.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6361    1.1152   -0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9390    0.3910   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8476    0.5777   -1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1652   -0.0937   -1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3449   -1.4106   -1.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5362   -2.0861   -1.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5824   -1.3953   -0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4013   -0.0827   -0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4689    0.5838    0.2973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2017    0.5923   -0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3063    0.6008   -0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6507   -0.6733   -1.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7321    0.7527   -2.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9613   -0.7397   -1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9326   -1.6937   -0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8299    1.0830   -0.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7526    0.0423    0.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4092    0.0652    1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9003   -1.6007    1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4055    0.3964   -0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0499   -1.1653   -1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7765   -2.3326    0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7958   -1.3929   -0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6335   -0.4799    2.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5439    0.5941    2.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1312   -0.4580   -0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5632    1.1351    0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -0.6623   -0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6851   -1.6631    1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6505    0.0907    2.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0304   -0.3923    2.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8862    2.0061    2.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4787    2.0893    1.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6423    2.7275    0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9326    1.3053   -0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1417    1.3794    1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5922   -0.1360    0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2394    0.6035   -1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8055    2.1720   -0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6897   -0.6762    0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3825    0.8492    0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9433    1.6466   -1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3641    0.0870   -2.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5093   -1.9479   -1.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6514   -3.1302   -1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5159   -1.9276   -0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4375    1.5388    0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0540    1.6198   -0.1673 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  2  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  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 18  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 19 58  1  0
 20 59  1  0
 21 60  1  0
 23 61  1  0
 24 62  1  0
M  END


  Mrv0541 05061310302D          

 24 24  0  0  0  0            999 V2000
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  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
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20 17  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  1  0  0  0  0
 22 21  2  0  0  0  0
 23 20  2  0  0  0  0
 23 21  1  0  0  0  0
 24 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038525

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC\C=C/CCCCCCCCCC1=CC(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-19-17-20-23(24)21-22/h7-8,17,19-21,24H,2-6,9-16,18H2,1H3/b8-7-

> <INCHI_KEY>
BIEZSEGUHJMPKG-FPLPWBNLSA-N

> <FORMULA>
C23H38O

> <MOLECULAR_WEIGHT>
330.5472

> <EXACT_MASS>
330.292265838

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
44.020021615024206

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(10Z)-heptadec-10-en-1-yl]phenol

> <ALOGPS_LOGP>
9.40

> <JCHEM_LOGP>
8.934278866999998

> <ALOGPS_LOGS>
-7.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.105147601686587

> <JCHEM_PKA_STRONGEST_BASIC>
-5.478421324745654

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
107.81269999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.01e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(10Z)-heptadec-10-en-1-yl]phenol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038525
     RDKit          3D
3-(10-Heptadecenyl)phenol
 62 62  0  0  0  0  0  0  0  0999 V2000
    9.9169    0.0842   -1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6415   -0.6818   -1.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0459    0.0380    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7600   -0.6040    0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7199   -0.6279   -0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4638   -1.2917    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9484   -0.5345    1.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943    0.0587    1.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857    0.0504    0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5029   -0.6036    0.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0924    0.0969    1.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4304    1.5227    1.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4168    1.6437    0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041    0.9447    0.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6361    1.1152   -0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9390    0.3910   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8476    0.5777   -1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1652   -0.0937   -1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3449   -1.4106   -1.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5362   -2.0861   -1.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5824   -1.3953   -0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4013   -0.0827   -0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4689    0.5838    0.2973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2017    0.5923   -0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3063    0.6008   -0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6507   -0.6733   -1.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7321    0.7527   -2.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9613   -0.7397   -1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9326   -1.6937   -0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8299    1.0830   -0.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7526    0.0423    0.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4092    0.0652    1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9003   -1.6007    1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4055    0.3964   -0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0499   -1.1653   -1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7765   -2.3326    0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7958   -1.3929   -0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6335   -0.4799    2.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5439    0.5941    2.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1312   -0.4580   -0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5632    1.1351    0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -0.6623   -0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6851   -1.6631    1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6505    0.0907    2.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0304   -0.3923    2.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8862    2.0061    2.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4787    2.0893    1.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6423    2.7275    0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9326    1.3053   -0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1417    1.3794    1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5922   -0.1360    0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2394    0.6035   -1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8055    2.1720   -0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6897   -0.6762    0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3825    0.8492    0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9433    1.6466   -1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3641    0.0870   -2.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5093   -1.9479   -1.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6514   -3.1302   -1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5159   -1.9276   -0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4375    1.5388    0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0540    1.6198   -0.1673 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  2  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  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 18  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 19 58  1  0
 20 59  1  0
 21 60  1  0
 23 61  1  0
 24 62  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       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.672  -1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.339  -1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.673  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.006  -1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.341  -1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.340  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.007  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.341  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      26.674  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.674  -1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      28.007  -3.850   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      28.007  -5.390   0.000  0.00  0.00           O+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                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   18                                                       
CONECT   17   19   20                                                       
CONECT   18   16   22                                                       
CONECT   19   17   22                                                       
CONECT   20   17   23                                                       
CONECT   21   22   23                                                       
CONECT   22   18   19   21                                                  
CONECT   23   20   21   24                                                  
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

COMPND    HMDB0038525
HETATM    1  C1  UNL     1       9.917   0.084  -1.424  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.641  -0.682  -1.051  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.046   0.038   0.118  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.760  -0.604   0.615  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.720  -0.628  -0.444  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.464  -1.292   0.074  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.948  -0.534   1.226  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.794   0.059   1.348  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.786   0.050   0.278  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.503  -0.604   0.745  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.092   0.097   1.914  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.430   1.523   1.621  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.417   1.644   0.488  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.704   0.945   0.788  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.636   1.115  -0.400  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.939   0.391  -0.060  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.848   0.578  -1.261  1.00  0.00           C  
HETATM   18  C18 UNL     1      -7.165  -0.094  -1.043  1.00  0.00           C  
HETATM   19  C19 UNL     1      -7.345  -1.411  -1.425  1.00  0.00           C  
HETATM   20  C20 UNL     1      -8.536  -2.086  -1.251  1.00  0.00           C  
HETATM   21  C21 UNL     1      -9.582  -1.395  -0.667  1.00  0.00           C  
HETATM   22  C22 UNL     1      -9.401  -0.083  -0.286  1.00  0.00           C  
HETATM   23  O1  UNL     1     -10.469   0.584   0.297  1.00  0.00           O  
HETATM   24  C23 UNL     1      -8.202   0.592  -0.463  1.00  0.00           C  
HETATM   25  H1  UNL     1      10.306   0.601  -0.539  1.00  0.00           H  
HETATM   26  H2  UNL     1      10.651  -0.673  -1.754  1.00  0.00           H  
HETATM   27  H3  UNL     1       9.732   0.753  -2.293  1.00  0.00           H  
HETATM   28  H4  UNL     1       7.961  -0.740  -1.921  1.00  0.00           H  
HETATM   29  H5  UNL     1       8.933  -1.694  -0.711  1.00  0.00           H  
HETATM   30  H6  UNL     1       7.830   1.083  -0.150  1.00  0.00           H  
HETATM   31  H7  UNL     1       8.753   0.042   0.947  1.00  0.00           H  
HETATM   32  H8  UNL     1       6.409   0.065   1.454  1.00  0.00           H  
HETATM   33  H9  UNL     1       6.900  -1.601   1.032  1.00  0.00           H  
HETATM   34  H10 UNL     1       5.406   0.396  -0.776  1.00  0.00           H  
HETATM   35  H11 UNL     1       6.050  -1.165  -1.362  1.00  0.00           H  
HETATM   36  H12 UNL     1       4.777  -2.333   0.443  1.00  0.00           H  
HETATM   37  H13 UNL     1       3.796  -1.393  -0.783  1.00  0.00           H  
HETATM   38  H14 UNL     1       4.633  -0.480   2.096  1.00  0.00           H  
HETATM   39  H15 UNL     1       2.544   0.594   2.274  1.00  0.00           H  
HETATM   40  H16 UNL     1       2.131  -0.458  -0.643  1.00  0.00           H  
HETATM   41  H17 UNL     1       1.563   1.135   0.034  1.00  0.00           H  
HETATM   42  H18 UNL     1      -0.183  -0.662  -0.131  1.00  0.00           H  
HETATM   43  H19 UNL     1       0.685  -1.663   1.040  1.00  0.00           H  
HETATM   44  H20 UNL     1       0.650   0.091   2.756  1.00  0.00           H  
HETATM   45  H21 UNL     1      -1.030  -0.392   2.278  1.00  0.00           H  
HETATM   46  H22 UNL     1      -0.886   2.006   2.518  1.00  0.00           H  
HETATM   47  H23 UNL     1       0.479   2.089   1.411  1.00  0.00           H  
HETATM   48  H24 UNL     1      -1.642   2.727   0.364  1.00  0.00           H  
HETATM   49  H25 UNL     1      -0.933   1.305  -0.433  1.00  0.00           H  
HETATM   50  H26 UNL     1      -3.142   1.379   1.704  1.00  0.00           H  
HETATM   51  H27 UNL     1      -2.592  -0.136   0.963  1.00  0.00           H  
HETATM   52  H28 UNL     1      -3.239   0.604  -1.299  1.00  0.00           H  
HETATM   53  H29 UNL     1      -3.806   2.172  -0.632  1.00  0.00           H  
HETATM   54  H30 UNL     1      -4.690  -0.676   0.100  1.00  0.00           H  
HETATM   55  H31 UNL     1      -5.382   0.849   0.846  1.00  0.00           H  
HETATM   56  H32 UNL     1      -5.943   1.647  -1.479  1.00  0.00           H  
HETATM   57  H33 UNL     1      -5.364   0.087  -2.132  1.00  0.00           H  
HETATM   58  H34 UNL     1      -6.509  -1.948  -1.887  1.00  0.00           H  
HETATM   59  H35 UNL     1      -8.651  -3.130  -1.564  1.00  0.00           H  
HETATM   60  H36 UNL     1     -10.516  -1.928  -0.531  1.00  0.00           H  
HETATM   61  H37 UNL     1     -10.438   1.539   0.608  1.00  0.00           H  
HETATM   62  H38 UNL     1      -8.054   1.620  -0.167  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7   36   37
CONECT    7    8    8   38
CONECT    8    9   39
CONECT    9   10   40   41
CONECT   10   11   42   43
CONECT   11   12   44   45
CONECT   12   13   46   47
CONECT   13   14   48   49
CONECT   14   15   50   51
CONECT   15   16   52   53
CONECT   16   17   54   55
CONECT   17   18   56   57
CONECT   18   19   19   24
CONECT   19   20   58
CONECT   20   21   21   59
CONECT   21   22   60
CONECT   22   23   24   24
CONECT   23   61
CONECT   24   62
END

HMDB0038525
     RDKit          3D
3-(10-Heptadecenyl)phenol
 62 62  0  0  0  0  0  0  0  0999 V2000
    9.9169    0.0842   -1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6415   -0.6818   -1.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0459    0.0380    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7600   -0.6040    0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7199   -0.6279   -0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4638   -1.2917    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9484   -0.5345    1.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943    0.0587    1.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857    0.0504    0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5029   -0.6036    0.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0924    0.0969    1.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4304    1.5227    1.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4168    1.6437    0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041    0.9447    0.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6361    1.1152   -0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9390    0.3910   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8476    0.5777   -1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1652   -0.0937   -1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3449   -1.4106   -1.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5362   -2.0861   -1.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5824   -1.3953   -0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4013   -0.0827   -0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4689    0.5838    0.2973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2017    0.5923   -0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3063    0.6008   -0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6507   -0.6733   -1.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7321    0.7527   -2.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9613   -0.7397   -1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9326   -1.6937   -0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8299    1.0830   -0.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7526    0.0423    0.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4092    0.0652    1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9003   -1.6007    1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4055    0.3964   -0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0499   -1.1653   -1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7765   -2.3326    0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7958   -1.3929   -0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6335   -0.4799    2.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5439    0.5941    2.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1312   -0.4580   -0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5632    1.1351    0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -0.6623   -0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6851   -1.6631    1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6505    0.0907    2.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0304   -0.3923    2.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8862    2.0061    2.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4787    2.0893    1.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6423    2.7275    0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9326    1.3053   -0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1417    1.3794    1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5922   -0.1360    0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2394    0.6035   -1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8055    2.1720   -0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6897   -0.6762    0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3825    0.8492    0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9433    1.6466   -1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3641    0.0870   -2.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5093   -1.9479   -1.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6514   -3.1302   -1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5159   -1.9276   -0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4375    1.5388    0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0540    1.6198   -0.1673 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  2  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  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 18  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-[10'(Z)-Heptadecenyl]phenol	ChEMBL, HMDB
Cardanol C17:1	HMDB

Chemical Formula

C₂₃H₃₈O

Average Molecular Weight

330.5472

Monoisotopic Molecular Weight

330.292265838

IUPAC Name

3-[(10Z)-heptadec-10-en-1-yl]phenol

Traditional Name

3-[(10Z)-heptadec-10-en-1-yl]phenol

CAS Registry Number

111047-33-7

SMILES

CCCCCC\C=C/CCCCCCCCCC1=CC(O)=CC=C1

InChI Identifier

InChI=1S/C23H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-19-17-20-23(24)21-22/h7-8,17,19-21,24H,2-6,9-16,18H2,1H3/b8-7-

InChI Key

BIEZSEGUHJMPKG-FPLPWBNLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

1-hydroxy-4-unsubstituted benzenoids

Direct Parent

1-hydroxy-4-unsubstituted benzenoids

Alternative Parents

Substituents

1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0038525)

Cellular substructure

Membrane (HMDB: HMDB0038525)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038525)

Source

Exogenous

Food

Food (HMDB: HMDB0038525)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Not Available

Nutrient (HMDB: HMDB0038525)

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	0.00016 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.0e-05 g/L	ALOGPS
logP	9.4	ALOGPS
logP	8.93	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	10.11	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	107.81 m³·mol⁻¹	ChemAxon
Polarizability	44.02 Å³	ChemAxon
Number of Rings	1	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]+	189.433	31661259
DarkChem	[M-H]-	192.958	31661259
DeepCCS	[M+H]+	195.128	30932474
DeepCCS	[M-H]-	192.578	30932474
DeepCCS	[M-2H]-	225.781	30932474
DeepCCS	[M+Na]+	201.471	30932474
AllCCS	[M+H]+	193.4	32859911
AllCCS	[M+H-H2O]+	190.6	32859911
AllCCS	[M+NH4]+	195.9	32859911
AllCCS	[M+Na]+	196.7	32859911
AllCCS	[M-H]-	194.5	32859911
AllCCS	[M+Na-2H]-	196.5	32859911
AllCCS	[M+HCOO]-	198.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-(10-Heptadecenyl)phenol	CCCCCC\C=C/CCCCCCCCCC1=CC(O)=CC=C1	3433.8	Standard polar	33892256
3-(10-Heptadecenyl)phenol	CCCCCC\C=C/CCCCCCCCCC1=CC(O)=CC=C1	2609.8	Standard non polar	33892256
3-(10-Heptadecenyl)phenol	CCCCCC\C=C/CCCCCCCCCC1=CC(O)=CC=C1	2717.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-(10-Heptadecenyl)phenol,1TMS,isomer #1	CCCCCC/C=C\CCCCCCCCCC1=CC=CC(O[Si](C)(C)C)=C1	2676.6	Semi standard non polar	33892256
3-(10-Heptadecenyl)phenol,1TBDMS,isomer #1	CCCCCC/C=C\CCCCCCCCCC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1	2925.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(10-Heptadecenyl)phenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ab9-4930000000-d6d56960dac62169a548	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(10-Heptadecenyl)phenol GC-MS (1 TMS) - 70eV, Positive	splash10-009i-6946000000-82a970e18928da7d67d4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(10-Heptadecenyl)phenol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(10-Heptadecenyl)phenol 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 - 3-(10-Heptadecenyl)phenol 10V, Positive-QTOF	splash10-001i-0119000000-cbb50256b8aecc5f5b0a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(10-Heptadecenyl)phenol 20V, Positive-QTOF	splash10-001i-5793000000-2c8463cffb88fa2f11a2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(10-Heptadecenyl)phenol 40V, Positive-QTOF	splash10-0596-8690000000-3da0ab98a7b5dfef666f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(10-Heptadecenyl)phenol 10V, Negative-QTOF	splash10-004i-0009000000-93e30db273e6c86bc362	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(10-Heptadecenyl)phenol 20V, Negative-QTOF	splash10-004i-0009000000-7f2cf1ba5868bb17ac5f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(10-Heptadecenyl)phenol 40V, Negative-QTOF	splash10-03dj-2794000000-016f6c7ae06fa6261b02	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(10-Heptadecenyl)phenol 10V, Negative-QTOF	splash10-004i-0009000000-392adff27f1950a99a83	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(10-Heptadecenyl)phenol 20V, Negative-QTOF	splash10-004i-0009000000-a357afd6308f78918b73	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(10-Heptadecenyl)phenol 40V, Negative-QTOF	splash10-0aou-4942000000-6c252d45413b38957772	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(10-Heptadecenyl)phenol 10V, Positive-QTOF	splash10-001i-2129000000-fd7ae5bc03c3e2f8c9e7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(10-Heptadecenyl)phenol 20V, Positive-QTOF	splash10-0563-9334000000-b3c469444591b674fa11	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(10-Heptadecenyl)phenol 40V, Positive-QTOF	splash10-0693-9200000000-794fd1d9eedd19121e6f	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB017908

KNApSAcK ID

C00054645

Chemspider ID

24693705

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44575468

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1869091

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 3-(10-Heptadecenyl)phenol (HMDB0038525)

MOL for HMDB0038525 (3-(10-Heptadecenyl)phenol)

3D MOL for HMDB0038525 (3-(10-Heptadecenyl)phenol)

3D SDF for HMDB0038525 (3-(10-Heptadecenyl)phenol)

3D-SDF for HMDB0038525 (3-(10-Heptadecenyl)phenol)

PDB for HMDB0038525 (3-(10-Heptadecenyl)phenol)

3D PDB for HMDB0038525 (3-(10-Heptadecenyl)phenol)

SMILES for HMDB0038525 (3-(10-Heptadecenyl)phenol)

INCHI for HMDB0038525 (3-(10-Heptadecenyl)phenol)

Structure for HMDB0038525 (3-(10-Heptadecenyl)phenol)

3D Structure for HMDB0038525 (3-(10-Heptadecenyl)phenol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra