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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:50:09 UTC

Update Date

2022-03-07 02:53:22 UTC

HMDB ID

HMDB0032502

Secondary Accession Numbers

HMDB32502

Metabolite Identification

Common Name

Santalyl phenylacetate

Description

Santalyl phenylacetate belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on Santalyl phenylacetate.

Structure

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

HMDB0032502
     RDKit          3D
Santalyl phenylacetate
 55 57  0  0  0  0  0  0  0  0999 V2000
   -1.8821    0.9252   -1.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8541    0.3347   -1.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4860   -0.9512   -1.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7049   -0.5284   -2.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4600    0.3016   -1.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8053    0.0089    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2279   -1.3639   -0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5185    0.8174    0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7915    2.2990    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7160    0.4888    1.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3115    1.1165    1.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5832    0.7878    2.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5235    0.1185    2.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379   -0.1262    4.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2489   -0.4478    1.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5674    0.0805    1.4782 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3988   -0.3435    0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0084   -1.1824   -0.3724 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7908    0.1850    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4786   -0.4074   -0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945    0.1881   -2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442   -0.3768   -3.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7747   -1.5307   -2.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8650   -2.1332   -1.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068   -1.5555   -0.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4507    0.5192   -2.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4926    1.8643   -1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8549   -1.6853   -1.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4431    0.0611   -3.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2816   -1.4472   -2.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5165   -0.0603   -1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3852    1.3353   -1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4390    0.0649    1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0383   -2.0518   -0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6233   -1.8059    0.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8605    2.5486    0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2112    2.8339   -0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5267    2.7232    1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5099   -0.5871    1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    0.8861    2.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4616    2.2354    1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527    0.7490    0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0049    1.1386    3.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6350    0.4994    4.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2029    0.1802    4.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1183   -1.2063    4.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3490   -1.5600    1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7245   -0.3468    0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3831    0.0198    1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7338    1.2992    0.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213    1.0959   -2.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9706    0.1069   -4.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2860   -1.9644   -3.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4299   -3.0404   -1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2996   -2.0626    0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  8  2  1  0
 25 20  1  0
  7  3  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 14 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 19 49  1  0
 19 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
M  END


  Mrv0541 02241207442D          

 25 27  0  0  0  0            999 V2000
    0.4764    2.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4764    3.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3154    3.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6968    2.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1628    2.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4388    1.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4388    0.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1254   -0.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0490   -0.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2863   -1.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4764   -0.8644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7356   -1.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0490    2.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101    2.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475    1.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7814    1.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1059   -1.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7356   -0.8644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1059   -1.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4764   -2.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1531   -1.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7816   -2.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7816   -3.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1531   -3.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4764   -3.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032502

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(COC(=O)CC1=CC=CC=C1)=C\CCC1(C)C2CCC(C2)C1=C

> <INCHI_IDENTIFIER>
InChI=1S/C23H30O2/c1-17(16-25-22(24)14-19-9-5-4-6-10-19)8-7-13-23(3)18(2)20-11-12-21(23)15-20/h4-6,8-10,20-21H,2,7,11-16H2,1,3H3/b17-8-

> <INCHI_KEY>
FIZFZQIBGCHOJY-IUXPMGMMSA-N

> <FORMULA>
C23H30O2

> <MOLECULAR_WEIGHT>
338.4831

> <EXACT_MASS>
338.224580204

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
40.08190216560661

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-2-methyl-5-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}pent-2-en-1-yl 2-phenylacetate

> <ALOGPS_LOGP>
6.16

> <JCHEM_LOGP>
5.514003465

> <ALOGPS_LOGS>
-5.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.097414071946646

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
103.10050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.67e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-2-methyl-5-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}pent-2-en-1-yl 2-phenylacetate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0032502
     RDKit          3D
Santalyl phenylacetate
 55 57  0  0  0  0  0  0  0  0999 V2000
   -1.8821    0.9252   -1.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8541    0.3347   -1.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4860   -0.9512   -1.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7049   -0.5284   -2.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4600    0.3016   -1.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8053    0.0089    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2279   -1.3639   -0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5185    0.8174    0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7915    2.2990    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7160    0.4888    1.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3115    1.1165    1.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5832    0.7878    2.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5235    0.1185    2.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379   -0.1262    4.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2489   -0.4478    1.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5674    0.0805    1.4782 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3988   -0.3435    0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0084   -1.1824   -0.3724 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7908    0.1850    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4786   -0.4074   -0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945    0.1881   -2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442   -0.3768   -3.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7747   -1.5307   -2.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8650   -2.1332   -1.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068   -1.5555   -0.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4507    0.5192   -2.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4926    1.8643   -1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8549   -1.6853   -1.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4431    0.0611   -3.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2816   -1.4472   -2.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5165   -0.0603   -1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3852    1.3353   -1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4390    0.0649    1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0383   -2.0518   -0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6233   -1.8059    0.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8605    2.5486    0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2112    2.8339   -0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5267    2.7232    1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5099   -0.5871    1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    0.8861    2.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4616    2.2354    1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527    0.7490    0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0049    1.1386    3.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6350    0.4994    4.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2029    0.1802    4.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1183   -1.2063    4.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3490   -1.5600    1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7245   -0.3468    0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3831    0.0198    1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7338    1.2992    0.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213    1.0959   -2.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9706    0.1069   -4.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2860   -1.9644   -3.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4299   -3.0404   -1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2996   -2.0626    0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  8  2  1  0
 25 20  1  0
  7  3  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 14 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 19 49  1  0
 19 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.889   4.651   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.889   6.075   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.455   6.360   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.167   4.936   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.171   3.797   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.819   2.373   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.819   0.809   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.101  -0.188   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.958  -1.756   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.534  -2.468   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.889  -1.614   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.240  -2.610   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.958   5.078   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.392   4.793   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.462   3.227   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.459   1.946   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.064  -2.292   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.240  -1.614   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.064  -3.647   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.889  -4.326   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.286  -3.650   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.459  -4.326   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.459  -5.682   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.286  -6.360   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.889  -5.682   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    1    4   15                                                  
CONECT    6    7   15                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10   17                                                       
CONECT   12    9                                                            
CONECT   13   14                                                            
CONECT   14    2   13   15                                                  
CONECT   15    5    6   14   16                                             
CONECT   16   15                                                            
CONECT   17   11   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   20   24                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0032502
HETATM    1  C1  UNL     1      -1.882   0.925  -1.665  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.854   0.335  -1.005  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.486  -0.951  -1.414  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.705  -0.528  -2.233  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.460   0.302  -1.180  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.805   0.009   0.153  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.228  -1.364  -0.152  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.519   0.817   0.219  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.791   2.299   0.193  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.716   0.489   1.428  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.311   1.117   1.390  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.583   0.788   2.634  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.523   0.119   2.727  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.138  -0.126   4.106  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.249  -0.448   1.588  1.00  0.00           C  
HETATM   16  O1  UNL     1       2.567   0.080   1.478  1.00  0.00           O  
HETATM   17  C16 UNL     1       3.399  -0.343   0.455  1.00  0.00           C  
HETATM   18  O2  UNL     1       3.008  -1.182  -0.372  1.00  0.00           O  
HETATM   19  C17 UNL     1       4.791   0.185   0.303  1.00  0.00           C  
HETATM   20  C18 UNL     1       5.479  -0.407  -0.848  1.00  0.00           C  
HETATM   21  C19 UNL     1       5.395   0.188  -2.084  1.00  0.00           C  
HETATM   22  C20 UNL     1       6.044  -0.377  -3.157  1.00  0.00           C  
HETATM   23  C21 UNL     1       6.775  -1.531  -2.997  1.00  0.00           C  
HETATM   24  C22 UNL     1       6.865  -2.133  -1.767  1.00  0.00           C  
HETATM   25  C23 UNL     1       6.207  -1.556  -0.694  1.00  0.00           C  
HETATM   26  H1  UNL     1      -1.451   0.519  -2.576  1.00  0.00           H  
HETATM   27  H2  UNL     1      -1.493   1.864  -1.320  1.00  0.00           H  
HETATM   28  H3  UNL     1      -2.855  -1.685  -1.857  1.00  0.00           H  
HETATM   29  H4  UNL     1      -4.443   0.061  -3.110  1.00  0.00           H  
HETATM   30  H5  UNL     1      -5.282  -1.447  -2.439  1.00  0.00           H  
HETATM   31  H6  UNL     1      -6.517  -0.060  -1.090  1.00  0.00           H  
HETATM   32  H7  UNL     1      -5.385   1.335  -1.507  1.00  0.00           H  
HETATM   33  H8  UNL     1      -5.439   0.065   1.013  1.00  0.00           H  
HETATM   34  H9  UNL     1      -5.038  -2.052  -0.520  1.00  0.00           H  
HETATM   35  H10 UNL     1      -3.623  -1.806   0.620  1.00  0.00           H  
HETATM   36  H11 UNL     1      -4.861   2.549   0.040  1.00  0.00           H  
HETATM   37  H12 UNL     1      -3.211   2.834  -0.592  1.00  0.00           H  
HETATM   38  H13 UNL     1      -3.527   2.723   1.181  1.00  0.00           H  
HETATM   39  H14 UNL     1      -2.510  -0.587   1.595  1.00  0.00           H  
HETATM   40  H15 UNL     1      -3.200   0.886   2.359  1.00  0.00           H  
HETATM   41  H16 UNL     1      -1.462   2.235   1.353  1.00  0.00           H  
HETATM   42  H17 UNL     1      -0.753   0.749   0.532  1.00  0.00           H  
HETATM   43  H18 UNL     1      -1.005   1.139   3.611  1.00  0.00           H  
HETATM   44  H19 UNL     1       0.635   0.499   4.863  1.00  0.00           H  
HETATM   45  H20 UNL     1       2.203   0.180   4.084  1.00  0.00           H  
HETATM   46  H21 UNL     1       1.118  -1.206   4.342  1.00  0.00           H  
HETATM   47  H22 UNL     1       1.349  -1.560   1.825  1.00  0.00           H  
HETATM   48  H23 UNL     1       0.725  -0.347   0.643  1.00  0.00           H  
HETATM   49  H24 UNL     1       5.383   0.020   1.227  1.00  0.00           H  
HETATM   50  H25 UNL     1       4.734   1.299   0.176  1.00  0.00           H  
HETATM   51  H26 UNL     1       4.821   1.096  -2.216  1.00  0.00           H  
HETATM   52  H27 UNL     1       5.971   0.107  -4.141  1.00  0.00           H  
HETATM   53  H28 UNL     1       7.286  -1.964  -3.870  1.00  0.00           H  
HETATM   54  H29 UNL     1       7.430  -3.040  -1.605  1.00  0.00           H  
HETATM   55  H30 UNL     1       6.300  -2.063   0.275  1.00  0.00           H  
CONECT    1    2    2   26   27
CONECT    2    3    8
CONECT    3    4    7   28
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7    8   33
CONECT    7   34   35
CONECT    8    9   10
CONECT    9   36   37   38
CONECT   10   11   39   40
CONECT   11   12   41   42
CONECT   12   13   13   43
CONECT   13   14   15
CONECT   14   44   45   46
CONECT   15   16   47   48
CONECT   16   17
CONECT   17   18   18   19
CONECT   19   20   49   50
CONECT   20   21   21   25
CONECT   21   22   51
CONECT   22   23   23   52
CONECT   23   24   53
CONECT   24   25   25   54
CONECT   25   55
END

HMDB0032502
     RDKit          3D
Santalyl phenylacetate
 55 57  0  0  0  0  0  0  0  0999 V2000
   -1.8821    0.9252   -1.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8541    0.3347   -1.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4860   -0.9512   -1.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7049   -0.5284   -2.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4600    0.3016   -1.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8053    0.0089    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2279   -1.3639   -0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5185    0.8174    0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7915    2.2990    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7160    0.4888    1.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3115    1.1165    1.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5832    0.7878    2.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5235    0.1185    2.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379   -0.1262    4.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2489   -0.4478    1.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5674    0.0805    1.4782 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3988   -0.3435    0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0084   -1.1824   -0.3724 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7908    0.1850    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4786   -0.4074   -0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945    0.1881   -2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442   -0.3768   -3.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7747   -1.5307   -2.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8650   -2.1332   -1.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068   -1.5555   -0.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4507    0.5192   -2.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4926    1.8643   -1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8549   -1.6853   -1.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4431    0.0611   -3.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2816   -1.4472   -2.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5165   -0.0603   -1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3852    1.3353   -1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4390    0.0649    1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0383   -2.0518   -0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6233   -1.8059    0.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8605    2.5486    0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2112    2.8339   -0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5267    2.7232    1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5099   -0.5871    1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    0.8861    2.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4616    2.2354    1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527    0.7490    0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0049    1.1386    3.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6350    0.4994    4.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2029    0.1802    4.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1183   -1.2063    4.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3490   -1.5600    1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7245   -0.3468    0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3831    0.0198    1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7338    1.2992    0.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213    1.0959   -2.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9706    0.1069   -4.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2860   -1.9644   -3.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4299   -3.0404   -1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2996   -2.0626    0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  8  2  1  0
 25 20  1  0
  7  3  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 14 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 19 49  1  0
 19 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Santalyl phenylacetic acid	Generator
(2Z)-2-Methyl-5-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}pent-2-en-1-yl 2-phenylacetic acid	HMDB

Chemical Formula

C₂₃H₃₀O₂

Average Molecular Weight

338.4831

Monoisotopic Molecular Weight

338.224580204

IUPAC Name

(2Z)-2-methyl-5-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}pent-2-en-1-yl 2-phenylacetate

Traditional Name

(2Z)-2-methyl-5-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}pent-2-en-1-yl 2-phenylacetate

CAS Registry Number

1323-75-7

SMILES

C\C(COC(=O)CC1=CC=CC=C1)=C\CCC1(C)C2CCC(C2)C1=C

InChI Identifier

InChI=1S/C23H30O2/c1-17(16-25-22(24)14-19-9-5-4-6-10-19)8-7-13-23(3)18(2)20-11-12-21(23)15-20/h4-6,8-10,20-21H,2,7,11-16H2,1,3H3/b17-8-

InChI Key

FIZFZQIBGCHOJY-IUXPMGMMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Benzenoid
Monocyclic benzene moiety
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032502)

Source

Exogenous

Exogenous (HMDB: HMDB0032502)

Food

Food (HMDB: HMDB0032502)

Endogenous

Endogenous (HMDB: HMDB0032502)

Animal

Animal (HMDB: HMDB0032502)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0032502)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0032502)

Lipid metabolism pathway (HMDB: HMDB0032502)

Cellular process

Cell signaling (HMDB: HMDB0032502)

Biochemical process

Lipid transport (HMDB: HMDB0032502)

Role

Biological role

Energy source (HMDB: HMDB0032502)

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0032502)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	440.00 to 441.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	0.0013 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	7.506 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00037 g/L	ALOGPS
logP	6.16	ALOGPS
logP	5.51	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	103.1 m³·mol⁻¹	ChemAxon
Polarizability	40.08 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	180.241	31661259
DarkChem	[M-H]-	174.637	31661259
DeepCCS	[M+H]+	194.389	30932474
DeepCCS	[M-H]-	191.955	30932474
DeepCCS	[M-2H]-	226.323	30932474
DeepCCS	[M+Na]+	201.55	30932474
AllCCS	[M+H]+	188.9	32859911
AllCCS	[M+H-H2O]+	186.0	32859911
AllCCS	[M+NH4]+	191.6	32859911
AllCCS	[M+Na]+	192.4	32859911
AllCCS	[M-H]-	190.8	32859911
AllCCS	[M+Na-2H]-	191.0	32859911
AllCCS	[M+HCOO]-	191.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.27 minutes	32390414
Predicted by Siyang on May 30, 2022	22.5958 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.1 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3276.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	717.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	281.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	323.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	532.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	856.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1012.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	93.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1949.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	664.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1692.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	643.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	547.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	394.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	548.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Santalyl phenylacetate	C\C(COC(=O)CC1=CC=CC=C1)=C\CCC1(C)C2CCC(C2)C1=C	3065.7	Standard polar	33892256
Santalyl phenylacetate	C\C(COC(=O)CC1=CC=CC=C1)=C\CCC1(C)C2CCC(C2)C1=C	2301.0	Standard non polar	33892256
Santalyl phenylacetate	C\C(COC(=O)CC1=CC=CC=C1)=C\CCC1(C)C2CCC(C2)C1=C	2473.6	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 - Santalyl phenylacetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9200000000-0fcd18b162baff0411b1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Santalyl phenylacetate 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 - Santalyl phenylacetate 10V, Positive-QTOF	splash10-0fri-2968000000-ffd02a194acd40bb2d1c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Santalyl phenylacetate 20V, Positive-QTOF	splash10-0gb9-3930000000-4d6144f2b35d2208108b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Santalyl phenylacetate 40V, Positive-QTOF	splash10-014l-9600000000-8bcc9eaab602cd9e856f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Santalyl phenylacetate 10V, Negative-QTOF	splash10-00kr-1719000000-21fb2689fca1a05d9b63	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Santalyl phenylacetate 20V, Negative-QTOF	splash10-014r-2922000000-fe20a33e53bc4bc2d925	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Santalyl phenylacetate 40V, Negative-QTOF	splash10-014u-5910000000-5ec58fcf3b96a5764cae	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Santalyl phenylacetate 10V, Negative-QTOF	splash10-000i-4039000000-4ff70e5180b65947d753	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Santalyl phenylacetate 20V, Negative-QTOF	splash10-000f-9343000000-c0335c978cec13505e4f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Santalyl phenylacetate 40V, Negative-QTOF	splash10-0006-9221000000-cc4379814c90c64c6e47	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Santalyl phenylacetate 10V, Positive-QTOF	splash10-000l-3913000000-eb695c278e444995e4e2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Santalyl phenylacetate 20V, Positive-QTOF	splash10-0077-8912000000-9487ab2d9067201b0bf0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Santalyl phenylacetate 40V, Positive-QTOF	splash10-0006-9100000000-b0f7bc63b2fd328a9c62	2021-09-25	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

FDB010231

KNApSAcK ID

Not Available

Chemspider ID

35013454

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751268

PDB ID

Not Available

ChEBI ID

18401

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1034521

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 Santalyl phenylacetate (HMDB0032502)

MOL for HMDB0032502 (Santalyl phenylacetate)

3D MOL for HMDB0032502 (Santalyl phenylacetate)

3D SDF for HMDB0032502 (Santalyl phenylacetate)

3D-SDF for HMDB0032502 (Santalyl phenylacetate)

PDB for HMDB0032502 (Santalyl phenylacetate)

3D PDB for HMDB0032502 (Santalyl phenylacetate)

SMILES for HMDB0032502 (Santalyl phenylacetate)

INCHI for HMDB0032502 (Santalyl phenylacetate)

Structure for HMDB0032502 (Santalyl phenylacetate)

3D Structure for HMDB0032502 (Santalyl phenylacetate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra