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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:03:48 UTC

Update Date

2021-09-26 23:03:49 UTC

HMDB ID

HMDB0251671

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(3S,4S)-4-[(E,2S,6R,8S,9R,10R)-9-Hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one

Description

ebelactone a belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Based on a literature review a significant number of articles have been published on ebelactone a. This compound has been identified in human blood as reported by (PMID: 31557052 ). (3s,4s)-4-[(e,2s,6r,8s,9r,10r)-9-hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (3S,4S)-4-[(E,2S,6R,8S,9R,10R)-9-Hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0251671
     RDKit          3D
(3S,4S)-4-[(E,2S,6R,8S,9R,10R)-9-Hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en...
 58 58  0  0  0  0  0  0  0  0999 V2000
   -6.6627    1.0704    0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9934   -0.2123    0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7430   -0.0192   -0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2029   -1.3749   -0.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8140    0.9619    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4635    2.2065    0.1800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4604    1.1035   -0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8151    2.2760    0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5508   -0.0314   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9022   -0.8166    0.6875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2165   -0.1941   -0.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4207   -0.3670   -2.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4586   -1.4314   -0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6357   -1.5227    0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0818   -2.9284    0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4901   -0.3739    0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8142   -0.5325   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6300   -0.6115   -1.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7360    0.6369    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9539    0.4394   -0.6103 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3204   -0.4411    0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9779   -1.5121    0.5219 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5811    0.4428    1.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3890    1.6505    1.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2002    1.5676    1.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7253    1.7953   -0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7275    0.8643    1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7317   -0.8233   -0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0660    0.4043   -1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1446   -2.0671    0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0230   -1.8686   -1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3137   -1.3921   -1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6596    0.6859    1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5302    3.1099    0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3252    0.7326   -0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016   -1.3139   -2.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1032    0.4533   -2.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4784   -0.3201   -2.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1492   -2.3394   -0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3375   -1.4318    0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7887   -1.2715   -1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926    0.4007   -2.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5898   -0.9177   -2.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829    1.6259    0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605   -0.0688    2.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7821    2.5645    1.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0008    1.3913    2.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1102    1.8446    0.8759 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
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
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 13 14  2  3
 14 15  1  0
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 16 17  1  0
 17 18  1  0
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 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 19  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
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  3 30  1  0
  4 31  1  0
  4 32  1  0
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  5 34  1  0
  6 35  1  0
  7 36  1  0
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 11 40  1  0
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 18 51  1  0
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 24 57  1  0
 24 58  1  0
M  END

  Mrv1533004191519282D          

 24 24  0  0  0  0            999 V2000
    2.4692   -5.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1837   -4.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -5.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -5.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6126   -4.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6126   -3.8565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3271   -5.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3271   -5.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0415   -4.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0415   -3.8565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7560   -5.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7560   -5.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4705   -4.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1850   -5.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1850   -5.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8994   -4.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8994   -3.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1850   -3.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6139   -3.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8274   -2.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6243   -2.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3388   -2.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4108   -3.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8233   -4.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 11  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251671

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C(O)C(C)C(=O)C(C)C=C(C)CC(C)C1OC(=O)C1C

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O4/c1-8-12(3)17(21)15(6)18(22)13(4)9-11(2)10-14(5)19-16(7)20(23)24-19/h9,12-17,19,21H,8,10H2,1-7H3

> <INCHI_KEY>
WOISDAHQBUYEAF-UHFFFAOYSA-N

> <FORMULA>
C20H34O4

> <MOLECULAR_WEIGHT>
338.488

> <EXACT_MASS>
338.245709575

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
39.3851993673667

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(9-hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl)-3-methyloxetan-2-one

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
4.631420815666668

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.968533219396711

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.49802464839886

> <JCHEM_PKA_STRONGEST_BASIC>
-3.001446324965773

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
96.1271

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(9-hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl)-3-methyloxetan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251671
     RDKit          3D
(3S,4S)-4-[(E,2S,6R,8S,9R,10R)-9-Hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en...
 58 58  0  0  0  0  0  0  0  0999 V2000
   -6.6627    1.0704    0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9934   -0.2123    0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7430   -0.0192   -0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2029   -1.3749   -0.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8140    0.9619    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4635    2.2065    0.1800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4604    1.1035   -0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8151    2.2760    0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5508   -0.0314   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9022   -0.8166    0.6875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2165   -0.1941   -0.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4207   -0.3670   -2.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0818   -2.9284    0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4901   -0.3739    0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8142   -0.5325   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6300   -0.6115   -1.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7360    0.6369    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9539    0.4394   -0.6103 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3204   -0.4411    0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9779   -1.5121    0.5219 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5811    0.4428    1.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3890    1.6505    1.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2002    1.5676    1.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7253    1.7953   -0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7275    0.8643    1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1492   -2.3394   -0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469   -3.3358    1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1596   -3.5599   -0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722   -2.9052    1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7523   -0.4284    1.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0908    0.5947    0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3375   -1.4318    0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7887   -1.2715   -1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926    0.4007   -2.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5898   -0.9177   -2.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829    1.6259    0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605   -0.0688    2.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7821    2.5645    1.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0008    1.3913    2.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1102    1.8446    0.8759 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
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 19  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 23 55  1  0
 24 56  1  0
 24 57  1  0
 24 58  1  0
M  END

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       4.609  -9.509   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.943  -8.739   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.277  -9.509   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.277 -11.049   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.610  -8.739   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.610  -7.199   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       9.944  -9.509   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.944 -11.049   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.278  -8.739   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      11.278  -7.199   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      12.611  -9.509   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.611 -11.049   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.945  -8.739   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.279  -9.509   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.279 -11.049   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.612  -8.739   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.612  -7.199   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.279  -6.429   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.946  -6.429   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      18.345  -4.941   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      19.832  -5.340   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      21.166  -4.570   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      19.433  -6.827   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.203  -8.161   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   19   24                                                  
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

COMPND    HMDB0251672
HETATM    1  C1  UNL     1      -5.392   1.591  -1.896  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.348   1.004  -0.518  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.320  -0.132  -0.408  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.773  -1.165  -1.409  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.988   0.454  -0.628  1.00  0.00           C  
HETATM    6  O1  UNL     1      -2.806   1.440   0.377  1.00  0.00           O  
HETATM    7  C6  UNL     1      -1.798  -0.449  -0.508  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.795  -1.589  -1.462  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.613  -0.987   0.851  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.416  -0.736   1.713  1.00  0.00           O  
HETATM   11  C9  UNL     1      -0.430  -1.860   1.216  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.547  -2.354   2.608  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.806  -1.205   0.798  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.918  -0.942   1.436  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.190  -1.278   2.837  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.999  -0.270   0.633  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.415   1.068   1.110  1.00  0.00           C  
HETATM   18  C16 UNL     1       3.992   1.114   2.512  1.00  0.00           C  
HETATM   19  C17 UNL     1       4.391   1.697   0.169  1.00  0.00           C  
HETATM   20  O3  UNL     1       5.586   0.903  -0.010  1.00  0.00           O  
HETATM   21  C18 UNL     1       5.042   0.254  -1.136  1.00  0.00           C  
HETATM   22  O4  UNL     1       5.231  -0.817  -1.728  1.00  0.00           O  
HETATM   23  C19 UNL     1       4.155   1.454  -1.263  1.00  0.00           C  
HETATM   24  C20 UNL     1       4.762   2.483  -2.214  1.00  0.00           C  
HETATM   25  H1  UNL     1      -5.180   2.697  -1.886  1.00  0.00           H  
HETATM   26  H2  UNL     1      -4.674   1.169  -2.604  1.00  0.00           H  
HETATM   27  H3  UNL     1      -6.420   1.531  -2.348  1.00  0.00           H  
HETATM   28  H4  UNL     1      -5.150   1.814   0.194  1.00  0.00           H  
HETATM   29  H5  UNL     1      -6.373   0.599  -0.299  1.00  0.00           H  
HETATM   30  H6  UNL     1      -4.442  -0.501   0.639  1.00  0.00           H  
HETATM   31  H7  UNL     1      -4.348  -2.183  -1.215  1.00  0.00           H  
HETATM   32  H8  UNL     1      -4.676  -0.836  -2.459  1.00  0.00           H  
HETATM   33  H9  UNL     1      -5.890  -1.342  -1.294  1.00  0.00           H  
HETATM   34  H10 UNL     1      -2.952   1.023  -1.578  1.00  0.00           H  
HETATM   35  H11 UNL     1      -3.427   1.272   1.124  1.00  0.00           H  
HETATM   36  H12 UNL     1      -0.904   0.197  -0.734  1.00  0.00           H  
HETATM   37  H13 UNL     1      -2.398  -1.447  -2.381  1.00  0.00           H  
HETATM   38  H14 UNL     1      -0.753  -1.729  -1.841  1.00  0.00           H  
HETATM   39  H15 UNL     1      -2.013  -2.561  -0.937  1.00  0.00           H  
HETATM   40  H16 UNL     1      -0.527  -2.768   0.527  1.00  0.00           H  
HETATM   41  H17 UNL     1      -0.297  -1.667   3.411  1.00  0.00           H  
HETATM   42  H18 UNL     1      -1.666  -2.575   2.808  1.00  0.00           H  
HETATM   43  H19 UNL     1      -0.113  -3.373   2.684  1.00  0.00           H  
HETATM   44  H20 UNL     1       0.769  -0.868  -0.282  1.00  0.00           H  
HETATM   45  H21 UNL     1       1.925  -2.368   2.980  1.00  0.00           H  
HETATM   46  H22 UNL     1       3.298  -1.288   3.052  1.00  0.00           H  
HETATM   47  H23 UNL     1       1.717  -0.646   3.593  1.00  0.00           H  
HETATM   48  H24 UNL     1       2.742  -0.235  -0.430  1.00  0.00           H  
HETATM   49  H25 UNL     1       3.882  -0.986   0.700  1.00  0.00           H  
HETATM   50  H26 UNL     1       2.531   1.791   1.131  1.00  0.00           H  
HETATM   51  H27 UNL     1       4.470   2.143   2.591  1.00  0.00           H  
HETATM   52  H28 UNL     1       3.231   1.087   3.281  1.00  0.00           H  
HETATM   53  H29 UNL     1       4.823   0.413   2.576  1.00  0.00           H  
HETATM   54  H30 UNL     1       4.740   2.717   0.460  1.00  0.00           H  
HETATM   55  H31 UNL     1       3.161   1.205  -1.640  1.00  0.00           H  
HETATM   56  H32 UNL     1       5.688   2.891  -1.804  1.00  0.00           H  
HETATM   57  H33 UNL     1       4.981   1.927  -3.158  1.00  0.00           H  
HETATM   58  H34 UNL     1       3.984   3.218  -2.436  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4    5   30
CONECT    4   31   32   33
CONECT    5    6    7   34
CONECT    6   35
CONECT    7    8    9   36
CONECT    8   37   38   39
CONECT    9   10   10   11
CONECT   11   12   13   40
CONECT   12   41   42   43
CONECT   13   14   14   44
CONECT   14   15   16
CONECT   15   45   46   47
CONECT   16   17   48   49
CONECT   17   18   19   50
CONECT   18   51   52   53
CONECT   19   20   23   54
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   24   55
CONECT   24   56   57   58
END

HMDB0251671
     RDKit          3D
(3S,4S)-4-[(E,2S,6R,8S,9R,10R)-9-Hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en...
 58 58  0  0  0  0  0  0  0  0999 V2000
   -6.6627    1.0704    0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9934   -0.2123    0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7430   -0.0192   -0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2029   -1.3749   -0.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8140    0.9619    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4635    2.2065    0.1800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4604    1.1035   -0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8151    2.2760    0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5508   -0.0314   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9022   -0.8166    0.6875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2165   -0.1941   -0.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4207   -0.3670   -2.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4586   -1.4314   -0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6357   -1.5227    0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0818   -2.9284    0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4901   -0.3739    0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8142   -0.5325   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6300   -0.6115   -1.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7360    0.6369    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9539    0.4394   -0.6103 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3204   -0.4411    0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9779   -1.5121    0.5219 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5811    0.4428    1.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3890    1.6505    1.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2002    1.5676    1.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7253    1.7953   -0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7275    0.8643    1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7577   -0.8075    1.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7317   -0.8233   -0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0660    0.4043   -1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1446   -2.0671    0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0230   -1.8686   -1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3137   -1.3921   -1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6596    0.6859    1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3086    2.6553   -0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4967    1.3272   -1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8509    2.5181   -0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5302    3.1099    0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6538    1.8970    1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3252    0.7326   -0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016   -1.3139   -2.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1032    0.4533   -2.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4784   -0.3201   -2.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1492   -2.3394   -0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469   -3.3358    1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1596   -3.5599   -0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722   -2.9052    1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7523   -0.4284    1.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0908    0.5947    0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3375   -1.4318    0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7887   -1.2715   -1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926    0.4007   -2.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5898   -0.9177   -2.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829    1.6259    0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605   -0.0688    2.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7821    2.5645    1.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0008    1.3913    2.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1102    1.8446    0.8759 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
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 19  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 23 55  1  0
 24 56  1  0
 24 57  1  0
 24 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,11-Dihydroxy-2,4,6,8,10,12-hexamethyl-9-oxo-6-tetradecenoic 1,3-lactone	MeSH

Chemical Formula

C₂₀H₃₄O₄

Average Molecular Weight

338.488

Monoisotopic Molecular Weight

338.245709575

IUPAC Name

4-(9-hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl)-3-methyloxetan-2-one

Traditional Name

4-(9-hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl)-3-methyloxetan-2-one

CAS Registry Number

Not Available

SMILES

CCC(C)C(O)C(C)C(=O)C(C)C=C(C)CC(C)C1OC(=O)C1C

InChI Identifier

InChI=1S/C20H34O4/c1-8-12(3)17(21)15(6)18(22)13(4)9-11(2)10-14(5)19-16(7)20(23)24-19/h9,12-17,19,21H,8,10H2,1-7H3

InChI Key

WOISDAHQBUYEAF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Sesquiterpenoid
Fatty alcohol
Beta-hydroxy ketone
Fatty acyl
Beta_propiolactone
Carboxylic acid ester
Ketone
Secondary alcohol
Oxetane
Lactone
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.76	ALOGPS
logP	4.63	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	14.5	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	96.13 m³·mol⁻¹	ChemAxon
Polarizability	39.39 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	189.717	30932474
DeepCCS	[M-H]-	187.359	30932474
DeepCCS	[M-2H]-	221.483	30932474
DeepCCS	[M+Na]+	196.71	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(3S,4S)-4-[(E,2S,6R,8S,9R,10R)-9-Hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one,1TMS,isomer #1	CCC(C)C(O[Si](C)(C)C)C(C)C(=O)C(C)C=C(C)CC(C)C1OC(=O)C1C	2368.3	Semi standard non polar	33892256
(3S,4S)-4-[(E,2S,6R,8S,9R,10R)-9-Hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one,1TMS,isomer #1	CCC(C)C(O[Si](C)(C)C)C(C)C(=O)C(C)C=C(C)CC(C)C1OC(=O)C1C	2258.9	Standard non polar	33892256
(3S,4S)-4-[(E,2S,6R,8S,9R,10R)-9-Hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one,1TMS,isomer #1	CCC(C)C(O[Si](C)(C)C)C(C)C(=O)C(C)C=C(C)CC(C)C1OC(=O)C1C	2530.2	Standard polar	33892256
(3S,4S)-4-[(E,2S,6R,8S,9R,10R)-9-Hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one,1TMS,isomer #2	CCC(C)C(O)C(C)C(O[Si](C)(C)C)=C(C)C=C(C)CC(C)C1OC(=O)C1C	2436.8	Semi standard non polar	33892256
(3S,4S)-4-[(E,2S,6R,8S,9R,10R)-9-Hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one,1TMS,isomer #2	CCC(C)C(O)C(C)C(O[Si](C)(C)C)=C(C)C=C(C)CC(C)C1OC(=O)C1C	2305.5	Standard non polar	33892256
(3S,4S)-4-[(E,2S,6R,8S,9R,10R)-9-Hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one,1TMS,isomer #2	CCC(C)C(O)C(C)C(O[Si](C)(C)C)=C(C)C=C(C)CC(C)C1OC(=O)C1C	2784.9	Standard polar	33892256
(3S,4S)-4-[(E,2S,6R,8S,9R,10R)-9-Hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one,1TMS,isomer #3	CCC(C)C(O)C(C)=C(O[Si](C)(C)C)C(C)C=C(C)CC(C)C1OC(=O)C1C	2363.0	Semi standard non polar	33892256
(3S,4S)-4-[(E,2S,6R,8S,9R,10R)-9-Hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one,1TMS,isomer #3	CCC(C)C(O)C(C)=C(O[Si](C)(C)C)C(C)C=C(C)CC(C)C1OC(=O)C1C	2287.2	Standard non polar	33892256
(3S,4S)-4-[(E,2S,6R,8S,9R,10R)-9-Hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one,1TMS,isomer #3	CCC(C)C(O)C(C)=C(O[Si](C)(C)C)C(C)C=C(C)CC(C)C1OC(=O)C1C	2725.0	Standard polar	33892256
(3S,4S)-4-[(E,2S,6R,8S,9R,10R)-9-Hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one,2TMS,isomer #1	CCC(C)C(O[Si](C)(C)C)C(C)C(O[Si](C)(C)C)=C(C)C=C(C)CC(C)C1OC(=O)C1C	2436.3	Semi standard non polar	33892256
(3S,4S)-4-[(E,2S,6R,8S,9R,10R)-9-Hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one,2TMS,isomer #1	CCC(C)C(O[Si](C)(C)C)C(C)C(O[Si](C)(C)C)=C(C)C=C(C)CC(C)C1OC(=O)C1C	2366.9	Standard non polar	33892256
(3S,4S)-4-[(E,2S,6R,8S,9R,10R)-9-Hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one,2TMS,isomer #1	CCC(C)C(O[Si](C)(C)C)C(C)C(O[Si](C)(C)C)=C(C)C=C(C)CC(C)C1OC(=O)C1C	2454.3	Standard polar	33892256
(3S,4S)-4-[(E,2S,6R,8S,9R,10R)-9-Hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one,2TMS,isomer #2	CCC(C)C(O[Si](C)(C)C)C(C)=C(O[Si](C)(C)C)C(C)C=C(C)CC(C)C1OC(=O)C1C	2372.9	Semi standard non polar	33892256
(3S,4S)-4-[(E,2S,6R,8S,9R,10R)-9-Hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one,2TMS,isomer #2	CCC(C)C(O[Si](C)(C)C)C(C)=C(O[Si](C)(C)C)C(C)C=C(C)CC(C)C1OC(=O)C1C	2356.1	Standard non polar	33892256
(3S,4S)-4-[(E,2S,6R,8S,9R,10R)-9-Hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one,2TMS,isomer #2	CCC(C)C(O[Si](C)(C)C)C(C)=C(O[Si](C)(C)C)C(C)C=C(C)CC(C)C1OC(=O)C1C	2408.1	Standard polar	33892256
(3S,4S)-4-[(E,2S,6R,8S,9R,10R)-9-Hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one,1TBDMS,isomer #1	CCC(C)C(O[Si](C)(C)C(C)(C)C)C(C)C(=O)C(C)C=C(C)CC(C)C1OC(=O)C1C	2590.5	Semi standard non polar	33892256
(3S,4S)-4-[(E,2S,6R,8S,9R,10R)-9-Hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one,1TBDMS,isomer #1	CCC(C)C(O[Si](C)(C)C(C)(C)C)C(C)C(=O)C(C)C=C(C)CC(C)C1OC(=O)C1C	2485.3	Standard non polar	33892256
(3S,4S)-4-[(E,2S,6R,8S,9R,10R)-9-Hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one,1TBDMS,isomer #1	CCC(C)C(O[Si](C)(C)C(C)(C)C)C(C)C(=O)C(C)C=C(C)CC(C)C1OC(=O)C1C	2649.8	Standard polar	33892256
(3S,4S)-4-[(E,2S,6R,8S,9R,10R)-9-Hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one,1TBDMS,isomer #2	CCC(C)C(O)C(C)C(O[Si](C)(C)C(C)(C)C)=C(C)C=C(C)CC(C)C1OC(=O)C1C	2670.9	Semi standard non polar	33892256
(3S,4S)-4-[(E,2S,6R,8S,9R,10R)-9-Hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one,1TBDMS,isomer #2	CCC(C)C(O)C(C)C(O[Si](C)(C)C(C)(C)C)=C(C)C=C(C)CC(C)C1OC(=O)C1C	2524.7	Standard non polar	33892256
(3S,4S)-4-[(E,2S,6R,8S,9R,10R)-9-Hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one,1TBDMS,isomer #2	CCC(C)C(O)C(C)C(O[Si](C)(C)C(C)(C)C)=C(C)C=C(C)CC(C)C1OC(=O)C1C	2891.7	Standard polar	33892256
(3S,4S)-4-[(E,2S,6R,8S,9R,10R)-9-Hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one,1TBDMS,isomer #3	CCC(C)C(O)C(C)=C(O[Si](C)(C)C(C)(C)C)C(C)C=C(C)CC(C)C1OC(=O)C1C	2613.4	Semi standard non polar	33892256
(3S,4S)-4-[(E,2S,6R,8S,9R,10R)-9-Hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one,1TBDMS,isomer #3	CCC(C)C(O)C(C)=C(O[Si](C)(C)C(C)(C)C)C(C)C=C(C)CC(C)C1OC(=O)C1C	2504.2	Standard non polar	33892256
(3S,4S)-4-[(E,2S,6R,8S,9R,10R)-9-Hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one,1TBDMS,isomer #3	CCC(C)C(O)C(C)=C(O[Si](C)(C)C(C)(C)C)C(C)C=C(C)CC(C)C1OC(=O)C1C	2834.7	Standard polar	33892256
(3S,4S)-4-[(E,2S,6R,8S,9R,10R)-9-Hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one,2TBDMS,isomer #1	CCC(C)C(O[Si](C)(C)C(C)(C)C)C(C)C(O[Si](C)(C)C(C)(C)C)=C(C)C=C(C)CC(C)C1OC(=O)C1C	2881.8	Semi standard non polar	33892256
(3S,4S)-4-[(E,2S,6R,8S,9R,10R)-9-Hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one,2TBDMS,isomer #1	CCC(C)C(O[Si](C)(C)C(C)(C)C)C(C)C(O[Si](C)(C)C(C)(C)C)=C(C)C=C(C)CC(C)C1OC(=O)C1C	2768.3	Standard non polar	33892256
(3S,4S)-4-[(E,2S,6R,8S,9R,10R)-9-Hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one,2TBDMS,isomer #1	CCC(C)C(O[Si](C)(C)C(C)(C)C)C(C)C(O[Si](C)(C)C(C)(C)C)=C(C)C=C(C)CC(C)C1OC(=O)C1C	2691.0	Standard polar	33892256
(3S,4S)-4-[(E,2S,6R,8S,9R,10R)-9-Hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one,2TBDMS,isomer #2	CCC(C)C(O[Si](C)(C)C(C)(C)C)C(C)=C(O[Si](C)(C)C(C)(C)C)C(C)C=C(C)CC(C)C1OC(=O)C1C	2830.3	Semi standard non polar	33892256
(3S,4S)-4-[(E,2S,6R,8S,9R,10R)-9-Hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one,2TBDMS,isomer #2	CCC(C)C(O[Si](C)(C)C(C)(C)C)C(C)=C(O[Si](C)(C)C(C)(C)C)C(C)C=C(C)CC(C)C1OC(=O)C1C	2748.1	Standard non polar	33892256
(3S,4S)-4-[(E,2S,6R,8S,9R,10R)-9-Hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one,2TBDMS,isomer #2	CCC(C)C(O[Si](C)(C)C(C)(C)C)C(C)=C(O[Si](C)(C)C(C)(C)C)C(C)C=C(C)CC(C)C1OC(=O)C1C	2645.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,4S)-4-[(E,2S,6R,8S,9R,10R)-9-Hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-054t-7931000000-3ff6727ecd9ebdd85076	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,4S)-4-[(E,2S,6R,8S,9R,10R)-9-Hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,4S)-4-[(E,2S,6R,8S,9R,10R)-9-Hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one 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 - (3S,4S)-4-[(E,2S,6R,8S,9R,10R)-9-Hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one 10V, Positive-QTOF	splash10-06y9-4946000000-771c28d914fe3b26572e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,4S)-4-[(E,2S,6R,8S,9R,10R)-9-Hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one 20V, Positive-QTOF	splash10-03dj-9801000000-5dd88890af8f155f4b8f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,4S)-4-[(E,2S,6R,8S,9R,10R)-9-Hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one 40V, Positive-QTOF	splash10-0apj-9100000000-2e06e38bf7054d152e38	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,4S)-4-[(E,2S,6R,8S,9R,10R)-9-Hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one 10V, Negative-QTOF	splash10-000i-0009000000-20ab9ae80c6c7e99a201	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,4S)-4-[(E,2S,6R,8S,9R,10R)-9-Hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one 20V, Negative-QTOF	splash10-052r-9447000000-f7a0ad656339e54c5e79	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,4S)-4-[(E,2S,6R,8S,9R,10R)-9-Hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one 40V, Negative-QTOF	splash10-001j-8980000000-dd908aa477f8d5a9d2bb	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

C00018475

Chemspider ID

3080

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3192

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (3S,4S)-4-[(E,2S,6R,8S,9R,10R)-9-Hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one (HMDB0251671)

MOL for HMDB0251671 ((3S,4S)-4-[(E,2S,6R,8S,9R,10R)-9-Hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one)

3D MOL for HMDB0251671 ((3S,4S)-4-[(E,2S,6R,8S,9R,10R)-9-Hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one)

3D SDF for HMDB0251671 ((3S,4S)-4-[(E,2S,6R,8S,9R,10R)-9-Hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one)

3D-SDF for HMDB0251671 ((3S,4S)-4-[(E,2S,6R,8S,9R,10R)-9-Hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one)

PDB for HMDB0251671 ((3S,4S)-4-[(E,2S,6R,8S,9R,10R)-9-Hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one)

3D PDB for HMDB0251671 ((3S,4S)-4-[(E,2S,6R,8S,9R,10R)-9-Hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one)

SMILES for HMDB0251671 ((3S,4S)-4-[(E,2S,6R,8S,9R,10R)-9-Hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one)

INCHI for HMDB0251671 ((3S,4S)-4-[(E,2S,6R,8S,9R,10R)-9-Hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one)

Structure for HMDB0251671 ((3S,4S)-4-[(E,2S,6R,8S,9R,10R)-9-Hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one)

3D Structure for HMDB0251671 ((3S,4S)-4-[(E,2S,6R,8S,9R,10R)-9-Hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra