Hmdb loader

Showing metabocard for cis-trans-Farnesyl acetate (HMDB0303025)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 22:42:27 UTC
Update Date2021-09-23 22:42:27 UTC
HMDB IDHMDB0303025
Secondary Accession NumbersNone
Metabolite Identification
Common Namecis-trans-Farnesyl acetate
DescriptionCis-trans-farnesyl acetate is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. Cis-trans-farnesyl acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Cis-trans-farnesyl acetate can be found in linden, which makes cis-trans-farnesyl acetate a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303025 (cis-trans-Farnesyl acetate)


  Mrv1533007141517462D          

 21 20  0  0  0  0            999 V2000
   -5.3625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  8  2  0  0  0  0
 15  3  1  0  0  0  0
 15  9  1  0  0  0  0
 15 10  2  0  0  0  0
 16  4  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  2  0  0  0  0
 17  5  1  0  0  0  0
 18 17  2  0  0  0  0
 19 13  1  0  0  0  0
 19 17  1  0  0  0  0
 20 10  1  0  0  0  0
 21 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303025 (cis-trans-Farnesyl acetate)

HMDB0303025
     RDKit          3D
cis-trans-Farnesyl acetate
 47 46  0  0  0  0  0  0  0  0999 V2000
    6.9379    0.9237    0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4575    0.8218    0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9477    1.2650   -0.4765 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6303    0.2709    1.5226 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2052    0.1798    1.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9719   -0.6237    0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3331   -0.2003   -0.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1390   -1.1082   -2.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7906    1.1469   -0.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632    1.0384   -1.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612    0.3457   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1558   -0.7095   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4614   -1.2499   -1.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7049   -1.3217    1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2038   -1.3059    1.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7231    0.0895    1.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6026    0.4464    0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0959   -0.5102   -0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1098    1.8403    0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2259    0.8638    1.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2349    1.9021    0.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4803    0.1498    0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8017   -0.4003    2.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8293    1.1913    1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3649   -1.6621    0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8910   -2.1294   -1.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595   -1.1757   -2.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630   -0.6653   -2.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9245    1.8257   -0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2118    1.5888   -1.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0036    0.5571   -2.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261    2.0910   -1.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1376    0.7478    0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6257   -1.7254   -2.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414   -2.0685   -1.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8900   -0.4511   -2.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3991   -2.4055    1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3147   -0.8386    1.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4747   -1.7230    2.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6798   -1.8995    0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3423    0.7860    1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5562   -1.3681   -0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3263   -0.9400   -1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9531   -0.0997   -1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3549    2.5659    0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9479    1.8659    0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4714    2.0779   -0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
M  END
Download

3D SDF for HMDB0303025 (cis-trans-Farnesyl acetate)


  Mrv1533007141517462D          

 21 20  0  0  0  0            999 V2000
   -5.3625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  8  2  0  0  0  0
 15  3  1  0  0  0  0
 15  9  1  0  0  0  0
 15 10  2  0  0  0  0
 16  4  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  2  0  0  0  0
 17  5  1  0  0  0  0
 18 17  2  0  0  0  0
 19 13  1  0  0  0  0
 19 17  1  0  0  0  0
 20 10  1  0  0  0  0
 21 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303025

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CC\C(C)=C(\[H])COC(C)=O)=C(\C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C17H28O2/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-19-17(5)18/h8,10,12H,6-7,9,11,13H2,1-5H3/b15-10+,16-12-

> <INCHI_KEY>
ZGIGZINMAOQWLX-HDVIWIBHSA-N

> <FORMULA>
C17H28O2

> <MOLECULAR_WEIGHT>
264.409

> <EXACT_MASS>
264.208930142

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
33.02908183510038

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl acetate

> <ALOGPS_LOGP>
5.67

> <JCHEM_LOGP>
4.603222981333332

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.004434726067085

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
84.13619999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303025 (cis-trans-Farnesyl acetate)

HMDB0303025
     RDKit          3D
cis-trans-Farnesyl acetate
 47 46  0  0  0  0  0  0  0  0999 V2000
    6.9379    0.9237    0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4575    0.8218    0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9477    1.2650   -0.4765 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6303    0.2709    1.5226 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2052    0.1798    1.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9719   -0.6237    0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3331   -0.2003   -0.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1390   -1.1082   -2.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7906    1.1469   -0.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632    1.0384   -1.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612    0.3457   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1558   -0.7095   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4614   -1.2499   -1.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7049   -1.3217    1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2038   -1.3059    1.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7231    0.0895    1.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6026    0.4464    0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0959   -0.5102   -0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1098    1.8403    0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2259    0.8638    1.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2349    1.9021    0.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4803    0.1498    0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8017   -0.4003    2.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8293    1.1913    1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3649   -1.6621    0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8910   -2.1294   -1.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595   -1.1757   -2.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630   -0.6653   -2.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9245    1.8257   -0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2118    1.5888   -1.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0036    0.5571   -2.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261    2.0910   -1.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1376    0.7478    0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6257   -1.7254   -2.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414   -2.0685   -1.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8900   -0.4511   -2.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3991   -2.4055    1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3147   -0.8386    1.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4747   -1.7230    2.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6798   -1.8995    0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3423    0.7860    1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5562   -1.3681   -0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3263   -0.9400   -1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9531   -0.0997   -1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3549    2.5659    0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9479    1.8659    0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4714    2.0779   -0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
M  END
Download

PDB for HMDB0303025 (cis-trans-Farnesyl acetate)

HEADER    PROTEIN                                 14-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-JUL-15         0                                  
HETATM    1  C   UNK     0     -10.010  -6.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.010  -4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.390  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.160  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.930  -4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.700  -5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.390  -4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.240  -5.335   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.620  -2.667   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.850  -4.001   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       3.850  -1.334   0.000  0.00  0.00           O+0
HETATM   20  H   UNK     0      -2.310  -4.001   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0       2.310   1.334   0.000  0.00  0.00           H+0
CONECT    1   14                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4   16                                                            
CONECT    5   17                                                            
CONECT    6    8    9                                                       
CONECT    7   10   11                                                       
CONECT    8    6   14                                                       
CONECT    9    6   15                                                       
CONECT   10    7   15   20                                                  
CONECT   11    7   16                                                       
CONECT   12   13   16   21                                                  
CONECT   13   12   19                                                       
CONECT   14    1    2    8                                                  
CONECT   15    3    9   10                                                  
CONECT   16    4   11   12                                                  
CONECT   17    5   18   19                                                  
CONECT   18   17                                                            
CONECT   19   13   17                                                       
CONECT   20   10                                                            
CONECT   21   12                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END
Download

3D PDB for HMDB0303025 (cis-trans-Farnesyl acetate)

COMPND    HMDB0303025
HETATM    1  C1  UNL     1       6.938   0.924   0.753  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.458   0.822   0.583  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.948   1.265  -0.477  1.00  0.00           O  
HETATM    4  O2  UNL     1       4.630   0.271   1.523  1.00  0.00           O  
HETATM    5  C3  UNL     1       3.205   0.180   1.345  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.972  -0.624   0.151  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.333  -0.200  -0.905  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.139  -1.108  -2.104  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.791   1.147  -0.996  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.263   1.038  -1.171  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.361   0.346  -0.018  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.156  -0.710  -0.156  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.461  -1.250  -1.486  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.705  -1.322   1.077  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.204  -1.306   1.166  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.723   0.090   1.146  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.603   0.446   0.242  1.00  0.00           C  
HETATM   18  C16 UNL     1      -5.096  -0.510  -0.762  1.00  0.00           C  
HETATM   19  C17 UNL     1      -5.110   1.840   0.233  1.00  0.00           C  
HETATM   20  H1  UNL     1       7.226   0.864   1.825  1.00  0.00           H  
HETATM   21  H2  UNL     1       7.235   1.902   0.312  1.00  0.00           H  
HETATM   22  H3  UNL     1       7.480   0.150   0.172  1.00  0.00           H  
HETATM   23  H4  UNL     1       2.802  -0.400   2.239  1.00  0.00           H  
HETATM   24  H5  UNL     1       2.829   1.191   1.380  1.00  0.00           H  
HETATM   25  H6  UNL     1       3.365  -1.662   0.145  1.00  0.00           H  
HETATM   26  H7  UNL     1       1.891  -2.129  -1.777  1.00  0.00           H  
HETATM   27  H8  UNL     1       3.159  -1.176  -2.568  1.00  0.00           H  
HETATM   28  H9  UNL     1       1.463  -0.665  -2.827  1.00  0.00           H  
HETATM   29  H10 UNL     1       1.925   1.826  -0.169  1.00  0.00           H  
HETATM   30  H11 UNL     1       2.212   1.589  -1.961  1.00  0.00           H  
HETATM   31  H12 UNL     1      -0.004   0.557  -2.118  1.00  0.00           H  
HETATM   32  H13 UNL     1      -0.126   2.091  -1.224  1.00  0.00           H  
HETATM   33  H14 UNL     1      -0.138   0.748   0.992  1.00  0.00           H  
HETATM   34  H15 UNL     1      -0.626  -1.725  -2.018  1.00  0.00           H  
HETATM   35  H16 UNL     1      -2.241  -2.069  -1.420  1.00  0.00           H  
HETATM   36  H17 UNL     1      -1.890  -0.451  -2.139  1.00  0.00           H  
HETATM   37  H18 UNL     1      -1.399  -2.406   1.108  1.00  0.00           H  
HETATM   38  H19 UNL     1      -1.315  -0.839   1.985  1.00  0.00           H  
HETATM   39  H20 UNL     1      -3.475  -1.723   2.158  1.00  0.00           H  
HETATM   40  H21 UNL     1      -3.680  -1.900   0.355  1.00  0.00           H  
HETATM   41  H22 UNL     1      -3.342   0.786   1.905  1.00  0.00           H  
HETATM   42  H23 UNL     1      -5.556  -1.368  -0.186  1.00  0.00           H  
HETATM   43  H24 UNL     1      -4.326  -0.940  -1.401  1.00  0.00           H  
HETATM   44  H25 UNL     1      -5.953  -0.100  -1.349  1.00  0.00           H  
HETATM   45  H26 UNL     1      -4.355   2.566   0.600  1.00  0.00           H  
HETATM   46  H27 UNL     1      -5.948   1.866   0.989  1.00  0.00           H  
HETATM   47  H28 UNL     1      -5.471   2.078  -0.767  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   23   24
CONECT    6    7    7   25
CONECT    7    8    9
CONECT    8   26   27   28
CONECT    9   10   29   30
CONECT   10   11   31   32
CONECT   11   12   12   33
CONECT   12   13   14
CONECT   13   34   35   36
CONECT   14   15   37   38
CONECT   15   16   39   40
CONECT   16   17   17   41
CONECT   17   18   19
CONECT   18   42   43   44
CONECT   19   45   46   47
END
Download

SMILES for HMDB0303025 (cis-trans-Farnesyl acetate)

[H]\C(CC\C(C)=C(\[H])COC(C)=O)=C(\C)CCC=C(C)C
Download

INCHI for HMDB0303025 (cis-trans-Farnesyl acetate)

InChI=1S/C17H28O2/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-19-17(5)18/h8,10,12H,6-7,9,11,13H2,1-5H3/b15-10+,16-12-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2Z,6E)-Farnesyl acetic acidGenerator
cis-trans-Farnesyl acetic acidGenerator
Chemical FormulaC17H28O2
Average Molecular Weight264.409
Monoisotopic Molecular Weight264.208930142
IUPAC Name(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl acetate
Traditional Name(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl acetate
CAS Registry NumberNot Available
SMILES
[H]\C(CC\C(C)=C(\[H])COC(C)=O)=C(\C)CCC=C(C)C
InChI Identifier
InChI=1S/C17H28O2/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-19-17(5)18/h8,10,12H,6-7,9,11,13H2,1-5H3/b15-10+,16-12-
InChI KeyZGIGZINMAOQWLX-HDVIWIBHSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentSesquiterpenoids
Alternative Parents
Substituents
  • Farsesane sesquiterpenoid
  • Sesquiterpenoid
  • Fatty alcohol ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
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
PropertyValueSource
logP5.67ALOGPS
logP4.6ChemAxon
logS-4.3ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity84.14 m³·mol⁻¹ChemAxon
Polarizability33.03 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+171.43732859911
AllCCS[M+H-H2O]+168.1932859911
AllCCS[M+Na]+175.31632859911
AllCCS[M+NH4]+174.4532859911
AllCCS[M-H]-170.86532859911
AllCCS[M+Na-2H]-171.76832859911
AllCCS[M+HCOO]-172.89232859911
DeepCCS[M+H]+171.39330932474
DeepCCS[M-H]-169.03530932474
DeepCCS[M-2H]-202.61930932474
DeepCCS[M+Na]+177.84730932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-trans-Farnesyl acetate 10V, Positive-QTOFsplash10-066r-1390000000-544966511594fa9b83c82016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-trans-Farnesyl acetate 20V, Positive-QTOFsplash10-0aor-5950000000-38b02de88337a4caa3b02016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-trans-Farnesyl acetate 40V, Positive-QTOFsplash10-0lk9-9500000000-ea087ec7b687151c343f2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-trans-Farnesyl acetate 10V, Negative-QTOFsplash10-03di-4090000000-888b26730a0a02a8e1842016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-trans-Farnesyl acetate 20V, Negative-QTOFsplash10-0a4i-9030000000-eb86da7a12f9f1f771682016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-trans-Farnesyl acetate 40V, Negative-QTOFsplash10-0a4i-9210000000-522fc1302742afe8b5892016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-trans-Farnesyl acetate 10V, Positive-QTOFsplash10-0avj-3980000000-d0cacea18f93611cfa8d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-trans-Farnesyl acetate 20V, Positive-QTOFsplash10-05fs-4910000000-cd7e82d91dea442bbff22021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-trans-Farnesyl acetate 40V, Positive-QTOFsplash10-067l-9500000000-6d204ceb861fa25ef5fa2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-trans-Farnesyl acetate 10V, Negative-QTOFsplash10-0a4i-9010000000-0cc8835aad45d7fb57d52021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-trans-Farnesyl acetate 20V, Negative-QTOFsplash10-0a4i-9000000000-c01bbbf5bed889264ddb2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-trans-Farnesyl acetate 40V, Negative-QTOFsplash10-0a4i-9000000000-4da5beca4d7e88e438bd2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB007333
KNApSAcK IDNot Available
Chemspider ID1267821
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound1551480
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 ReferencesNot Available