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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:48:46 UTC

Update Date

2022-03-07 02:53:17 UTC

HMDB ID

HMDB0032257

Secondary Accession Numbers

HMDB32257

Metabolite Identification

Common Name

Ethyl abietate

Description

Ethyl abietate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review a small amount of articles have been published on Ethyl abietate.

Structure

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

HMDB0032257
     RDKit          3D
Ethyl abietate
 58 60  0  0  0  0  0  0  0  0999 V2000
   -4.8022    2.5709    1.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9450    2.1202    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9959    1.1864   -0.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7988   -0.0593    0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5238   -0.3920    1.2369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7323   -0.9210   -0.2983 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0633   -1.0720   -1.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8217   -2.2421    0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4989   -2.8330    0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4408   -2.5623   -0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2330   -1.1037   -0.4637 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0013   -0.8369   -1.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9599   -0.5360    0.2721 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2163   -1.2797    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3110   -0.5594    0.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5112    0.8004    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    1.3314    0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4597    1.5084    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760    0.3799   -0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4557    1.4319   -0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1115    0.8645   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0732    1.6190   -0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3145    1.1360   -0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238   -0.2750   -0.0070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7245    2.7651    1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2867    1.9232    2.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3142    3.5752    1.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9893    1.7937   -0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7984    3.0357   -0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4868   -1.8102   -2.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0902   -0.0605   -2.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1371   -1.4237   -1.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4119   -2.1606    1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3753   -2.9982   -0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5360   -3.9225    0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823   -2.4213    1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4488   -3.1406    0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7416   -3.0614   -1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1005   -1.7812   -2.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0274   -0.4526   -2.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6966   -0.1134   -2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7195   -0.4962    1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647   -1.2469   -0.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2563   -2.3126    0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -0.3575    1.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2335   -1.1330    0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546    2.3120   -0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8168    0.5315    1.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6905    1.9570    2.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2851    2.2414    1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2256    0.1841   -1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9326   -0.5504   -0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7213    0.9207   -0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077    2.4086   -0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2716    2.6249   -0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8220    1.3428   -1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8413    1.8040    0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3362   -0.2533    1.1211 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  2  0
  6  4  1  1
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 16 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24  6  1  0
 24 11  1  0
 21 13  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  7 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 12 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  1
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  1
M  END


  Mrv0541 05061306262D          

 24 26  0  0  0  0            999 V2000
   -1.0836    0.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4516    1.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5559    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9557    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7309    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8124    2.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237    0.8788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 13  7  1  0  0  0  0
 15  2  1  0  0  0  0
 15  3  1  0  0  0  0
 16  8  1  0  0  0  0
 16 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17  9  2  0  0  0  0
 17 14  1  0  0  0  0
 18 10  1  0  0  0  0
 18 17  1  6  0  0  0
 19 11  1  6  0  0  0
 21  4  1  6  0  0  0
 21 12  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22  5  1  6  0  0  0
 22 13  1  0  0  0  0
 22 19  1  0  0  0  0
 22 20  1  1  0  0  0
 23 20  2  0  0  0  0
 24  6  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032257

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3CCC(=CC3=CC[C@@H]12)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H34O2/c1-6-24-20(23)22(5)13-7-12-21(4)18-10-8-16(15(2)3)14-17(18)9-11-19(21)22/h9,14-15,18-19H,6-8,10-13H2,1-5H3/t18-,19+,21+,22+/m0/s1

> <INCHI_KEY>
AGUBCDYYAKENKG-YVNJGZBMSA-N

> <FORMULA>
C22H34O2

> <MOLECULAR_WEIGHT>
330.5042

> <EXACT_MASS>
330.255880332

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
40.687308278381416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate

> <ALOGPS_LOGP>
6.91

> <JCHEM_LOGP>
5.455267071

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.110259543701943

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
100.73189999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (1R,4aR,4bR,10aR)-7-isopropyl-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0032257
     RDKit          3D
Ethyl abietate
 58 60  0  0  0  0  0  0  0  0999 V2000
   -4.8022    2.5709    1.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9450    2.1202    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9959    1.1864   -0.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7988   -0.0593    0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5238   -0.3920    1.2369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7323   -0.9210   -0.2983 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0633   -1.0720   -1.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8217   -2.2421    0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4989   -2.8330    0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4408   -2.5623   -0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2330   -1.1037   -0.4637 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0013   -0.8369   -1.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9599   -0.5360    0.2721 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2163   -1.2797    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3110   -0.5594    0.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5112    0.8004    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    1.3314    0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4597    1.5084    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760    0.3799   -0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4557    1.4319   -0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1115    0.8645   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0732    1.6190   -0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3145    1.1360   -0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238   -0.2750   -0.0070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7245    2.7651    1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2867    1.9232    2.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3142    3.5752    1.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9893    1.7937   -0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7984    3.0357   -0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4868   -1.8102   -2.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0902   -0.0605   -2.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1371   -1.4237   -1.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4119   -2.1606    1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3753   -2.9982   -0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5360   -3.9225    0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823   -2.4213    1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4488   -3.1406    0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7416   -3.0614   -1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1005   -1.7812   -2.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0274   -0.4526   -2.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6966   -0.1134   -2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7195   -0.4962    1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647   -1.2469   -0.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2563   -2.3126    0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -0.3575    1.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2335   -1.1330    0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546    2.3120   -0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8168    0.5315    1.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6905    1.9570    2.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2851    2.2414    1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2256    0.1841   -1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9326   -0.5504   -0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7213    0.9207   -0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077    2.4086   -0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2716    2.6249   -0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8220    1.3428   -1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8413    1.8040    0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3362   -0.2533    1.1211 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  2  0
  6  4  1  1
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 16 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24  6  1  0
 24 11  1  0
 21 13  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  7 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 12 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  1
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  1
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      -2.023   1.177   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.471   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.471  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.311  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.499   3.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.843   2.167   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.391  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.081   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.851  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.541   3.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.771  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.461   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.391   2.104   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.701   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.161   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.851   2.104   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.081   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.771   2.104   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.784   2.630   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.231   2.104   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.516   4.147   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.604   1.640   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   15                                                            
CONECT    3   15                                                            
CONECT    4   21                                                            
CONECT    5   22                                                            
CONECT    6    1   24                                                       
CONECT    7   12   13                                                       
CONECT    8   10   16                                                       
CONECT    9   11   17                                                       
CONECT   10    8   18                                                       
CONECT   11    9   19                                                       
CONECT   12    7   21                                                       
CONECT   13    7   22                                                       
CONECT   14   16   17                                                       
CONECT   15    2    3   16                                                  
CONECT   16    8   14   15                                                  
CONECT   17    9   14   18                                                  
CONECT   18   10   17   21                                                  
CONECT   19   11   21   22                                                  
CONECT   20   22   23   24                                                  
CONECT   21    4   12   18   19                                             
CONECT   22    5   13   19   20                                             
CONECT   23   20                                                            
CONECT   24    6   20                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0032257
HETATM    1  C1  UNL     1      -4.802   2.571   1.552  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.945   2.120   0.133  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.996   1.186  -0.279  1.00  0.00           O  
HETATM    4  C3  UNL     1      -3.799  -0.059   0.280  1.00  0.00           C  
HETATM    5  O2  UNL     1      -4.524  -0.392   1.237  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.732  -0.921  -0.298  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.063  -1.072  -1.755  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.822  -2.242   0.429  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.499  -2.833   0.775  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.441  -2.562  -0.283  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.233  -1.104  -0.464  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.001  -0.837  -1.943  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.960  -0.536   0.272  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.216  -1.280   0.061  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.311  -0.559   0.872  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.511   0.800   0.238  1.00  0.00           C  
HETATM   17  C15 UNL     1       4.876   1.331   0.198  1.00  0.00           C  
HETATM   18  C16 UNL     1       5.460   1.508   1.593  1.00  0.00           C  
HETATM   19  C17 UNL     1       5.776   0.380  -0.596  1.00  0.00           C  
HETATM   20  C18 UNL     1       2.456   1.432  -0.242  1.00  0.00           C  
HETATM   21  C19 UNL     1       1.112   0.864  -0.180  1.00  0.00           C  
HETATM   22  C20 UNL     1       0.073   1.619  -0.515  1.00  0.00           C  
HETATM   23  C21 UNL     1      -1.314   1.136  -0.467  1.00  0.00           C  
HETATM   24  C22 UNL     1      -1.424  -0.275  -0.007  1.00  0.00           C  
HETATM   25  H1  UNL     1      -3.724   2.765   1.788  1.00  0.00           H  
HETATM   26  H2  UNL     1      -5.287   1.923   2.287  1.00  0.00           H  
HETATM   27  H3  UNL     1      -5.314   3.575   1.623  1.00  0.00           H  
HETATM   28  H4  UNL     1      -5.989   1.794  -0.041  1.00  0.00           H  
HETATM   29  H5  UNL     1      -4.798   3.036  -0.512  1.00  0.00           H  
HETATM   30  H6  UNL     1      -2.487  -1.810  -2.304  1.00  0.00           H  
HETATM   31  H7  UNL     1      -3.090  -0.061  -2.216  1.00  0.00           H  
HETATM   32  H8  UNL     1      -4.137  -1.424  -1.791  1.00  0.00           H  
HETATM   33  H9  UNL     1      -3.412  -2.161   1.365  1.00  0.00           H  
HETATM   34  H10 UNL     1      -3.375  -2.998  -0.200  1.00  0.00           H  
HETATM   35  H11 UNL     1      -1.536  -3.922   0.905  1.00  0.00           H  
HETATM   36  H12 UNL     1      -1.082  -2.421   1.731  1.00  0.00           H  
HETATM   37  H13 UNL     1       0.449  -3.141   0.041  1.00  0.00           H  
HETATM   38  H14 UNL     1      -0.742  -3.061  -1.252  1.00  0.00           H  
HETATM   39  H15 UNL     1      -0.100  -1.781  -2.548  1.00  0.00           H  
HETATM   40  H16 UNL     1       1.027  -0.453  -2.143  1.00  0.00           H  
HETATM   41  H17 UNL     1      -0.697  -0.113  -2.365  1.00  0.00           H  
HETATM   42  H18 UNL     1       0.720  -0.496   1.371  1.00  0.00           H  
HETATM   43  H19 UNL     1       2.565  -1.247  -0.987  1.00  0.00           H  
HETATM   44  H20 UNL     1       2.256  -2.313   0.392  1.00  0.00           H  
HETATM   45  H21 UNL     1       2.857  -0.358   1.863  1.00  0.00           H  
HETATM   46  H22 UNL     1       4.234  -1.133   0.927  1.00  0.00           H  
HETATM   47  H23 UNL     1       4.955   2.312  -0.310  1.00  0.00           H  
HETATM   48  H24 UNL     1       5.817   0.532   1.988  1.00  0.00           H  
HETATM   49  H25 UNL     1       4.691   1.957   2.242  1.00  0.00           H  
HETATM   50  H26 UNL     1       6.285   2.241   1.511  1.00  0.00           H  
HETATM   51  H27 UNL     1       5.226   0.184  -1.549  1.00  0.00           H  
HETATM   52  H28 UNL     1       5.933  -0.550  -0.040  1.00  0.00           H  
HETATM   53  H29 UNL     1       6.721   0.921  -0.835  1.00  0.00           H  
HETATM   54  H30 UNL     1       2.608   2.409  -0.698  1.00  0.00           H  
HETATM   55  H31 UNL     1       0.272   2.625  -0.833  1.00  0.00           H  
HETATM   56  H32 UNL     1      -1.822   1.343  -1.427  1.00  0.00           H  
HETATM   57  H33 UNL     1      -1.841   1.804   0.282  1.00  0.00           H  
HETATM   58  H34 UNL     1      -1.336  -0.253   1.121  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    8   24
CONECT    7   30   31   32
CONECT    8    9   33   34
CONECT    9   10   35   36
CONECT   10   11   37   38
CONECT   11   12   13   24
CONECT   12   39   40   41
CONECT   13   14   21   42
CONECT   14   15   43   44
CONECT   15   16   45   46
CONECT   16   17   20   20
CONECT   17   18   19   47
CONECT   18   48   49   50
CONECT   19   51   52   53
CONECT   20   21   54
CONECT   21   22   22
CONECT   22   23   55
CONECT   23   24   56   57
CONECT   24   58
END

HMDB0032257
     RDKit          3D
Ethyl abietate
 58 60  0  0  0  0  0  0  0  0999 V2000
   -4.8022    2.5709    1.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9450    2.1202    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9959    1.1864   -0.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7988   -0.0593    0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5238   -0.3920    1.2369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7323   -0.9210   -0.2983 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0633   -1.0720   -1.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8217   -2.2421    0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4989   -2.8330    0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4408   -2.5623   -0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2330   -1.1037   -0.4637 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0013   -0.8369   -1.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9599   -0.5360    0.2721 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2163   -1.2797    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3110   -0.5594    0.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5112    0.8004    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    1.3314    0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4597    1.5084    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760    0.3799   -0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4557    1.4319   -0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1115    0.8645   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0732    1.6190   -0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3145    1.1360   -0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238   -0.2750   -0.0070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7245    2.7651    1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2867    1.9232    2.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3142    3.5752    1.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9893    1.7937   -0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7984    3.0357   -0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4868   -1.8102   -2.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0902   -0.0605   -2.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1371   -1.4237   -1.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4119   -2.1606    1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3753   -2.9982   -0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5360   -3.9225    0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823   -2.4213    1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4488   -3.1406    0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7416   -3.0614   -1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1005   -1.7812   -2.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0274   -0.4526   -2.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6966   -0.1134   -2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7195   -0.4962    1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647   -1.2469   -0.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2563   -2.3126    0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -0.3575    1.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2335   -1.1330    0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546    2.3120   -0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8168    0.5315    1.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6905    1.9570    2.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2851    2.2414    1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2256    0.1841   -1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9326   -0.5504   -0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7213    0.9207   -0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077    2.4086   -0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2716    2.6249   -0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8220    1.3428   -1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8413    1.8040    0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3362   -0.2533    1.1211 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  2  0
  6  4  1  1
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 16 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24  6  1  0
 24 11  1  0
 21 13  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  7 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 12 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  1
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ethyl abietic acid	Generator
Abietic acid ethyl ester	HMDB
Abietic acid, ethyl ester	HMDB
Ethyl 13-isopropylpodocarpa-7,13-dien-15-Oate	HMDB
Podocarpa-7,13-dien-15-Oic acid, 13-isopropyl-, ethyl ester	HMDB
Ethyl (1R,4ar,4BR,10ar)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylic acid	Generator

Chemical Formula

C₂₂H₃₄O₂

Average Molecular Weight

330.5042

Monoisotopic Molecular Weight

330.255880332

IUPAC Name

ethyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate

Traditional Name

ethyl (1R,4aR,4bR,10aR)-7-isopropyl-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate

CAS Registry Number

631-71-0

SMILES

CCOC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3CCC(=CC3=CC[C@@H]12)C(C)C

InChI Identifier

InChI=1S/C22H34O2/c1-6-24-20(23)22(5)13-7-12-21(4)18-10-8-16(15(2)3)14-17(18)9-11-19(21)22/h9,14-15,18-19H,6-8,10-13H2,1-5H3/t18-,19+,21+,22+/m0/s1

InChI Key

AGUBCDYYAKENKG-YVNJGZBMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Abietane diterpenoid
Phenanthrene
Hydrophenanthrene
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032257)

Source

Endogenous

Endogenous (HMDB: HMDB0032257)

Animal

Animal (HMDB: HMDB0032257)

Exogenous

Food

Food (HMDB: HMDB0032257)

Exogenous (HMDB: HMDB0032257)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0032257)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0032257)

Lipid metabolism pathway (HMDB: HMDB0032257)

Cellular process

Cell signaling (HMDB: HMDB0032257)

Biochemical process

Lipid transport (HMDB: HMDB0032257)

Role

Biological role

Energy source (HMDB: HMDB0032257)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032257)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	417.00 to 418.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	0.0053 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	8.012 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0034 g/L	ALOGPS
logP	6.91	ALOGPS
logP	5.46	ChemAxon
logS	-5	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	4	ChemAxon
Refractivity	100.73 m³·mol⁻¹	ChemAxon
Polarizability	40.69 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	179.943	31661259
DarkChem	[M-H]-	175.673	31661259
DeepCCS	[M-2H]-	224.323	30932474
DeepCCS	[M+Na]+	199.771	30932474
AllCCS	[M+H]+	184.4	32859911
AllCCS	[M+H-H2O]+	181.6	32859911
AllCCS	[M+NH4]+	187.0	32859911
AllCCS	[M+Na]+	187.7	32859911
AllCCS	[M-H]-	189.9	32859911
AllCCS	[M+Na-2H]-	190.6	32859911
AllCCS	[M+HCOO]-	191.5	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.	9.71 minutes	32390414
Predicted by Siyang on May 30, 2022	25.2811 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.12 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3323.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	845.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	305.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	427.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	593.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1024.2 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	1111.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	103.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2075.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	680.5 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	2021.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	778.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	561.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	500.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	814.9 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	8.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethyl abietate	CCOC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3CCC(=CC3=CC[C@@H]12)C(C)C	3063.1	Standard polar	33892256
Ethyl abietate	CCOC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3CCC(=CC3=CC[C@@H]12)C(C)C	2372.5	Standard non polar	33892256
Ethyl abietate	CCOC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3CCC(=CC3=CC[C@@H]12)C(C)C	2458.0	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 - Ethyl abietate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0aor-2395000000-9d6d69e89aa519c61027	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl abietate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl abietate 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 - Ethyl abietate 10V, Positive-QTOF	splash10-001i-1059000000-24cc072544c7e450be7f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl abietate 20V, Positive-QTOF	splash10-0019-2293000000-3730442fc2ebd3e433b1	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl abietate 40V, Positive-QTOF	splash10-00kr-3962000000-0f6547e1efa07976d8b0	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl abietate 10V, Negative-QTOF	splash10-004i-0029000000-8448fb40c50ef6eea737	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl abietate 20V, Negative-QTOF	splash10-004i-1089000000-ed257474a28e96490917	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl abietate 40V, Negative-QTOF	splash10-0pb9-1091000000-014cdac3b9a35c64848f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl abietate 10V, Negative-QTOF	splash10-004i-0019000000-808886ee2554b03ef1dc	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl abietate 20V, Negative-QTOF	splash10-004i-0029000000-e5b9bef826aacc592dcd	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl abietate 40V, Negative-QTOF	splash10-0fb9-0089000000-b914565d328eaca3889a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl abietate 10V, Positive-QTOF	splash10-0a4i-0090000000-92e0c01dc3191a01b0ec	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl abietate 20V, Positive-QTOF	splash10-0a4i-0191000000-4f57cf651a820497caab	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl abietate 40V, Positive-QTOF	splash10-052f-9630000000-4708d53f2bd137ec273f	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB009369

KNApSAcK ID

Not Available

Chemspider ID

55128

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61182

PDB ID

Not Available

ChEBI ID

546104

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1043451

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 ]
(). EAFUS: Everything Added to Food in the United States.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Ethyl abietate (HMDB0032257)

MOL for HMDB0032257 (Ethyl abietate)

3D MOL for HMDB0032257 (Ethyl abietate)

3D SDF for HMDB0032257 (Ethyl abietate)

3D-SDF for HMDB0032257 (Ethyl abietate)

PDB for HMDB0032257 (Ethyl abietate)

3D PDB for HMDB0032257 (Ethyl abietate)

SMILES for HMDB0032257 (Ethyl abietate)

INCHI for HMDB0032257 (Ethyl abietate)

Structure for HMDB0032257 (Ethyl abietate)

3D Structure for HMDB0032257 (Ethyl abietate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra