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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:04:44 UTC

Update Date

2021-09-26 22:59:01 UTC

HMDB ID

HMDB0248648

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde

Description

This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-chloro-2,4-dihydroxy-6-methyl-3-[(2e,4z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde 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


  Mrv1533004161502232D          

 28 29  0  0  0  0            999 V2000
    5.1113   -3.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3969   -3.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3969   -4.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6824   -4.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9679   -4.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534   -4.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9679   -3.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534   -3.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6824   -3.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2951   -2.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0697   -2.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8942   -2.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2815   -1.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1060   -1.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4933   -1.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3178   -1.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7051   -0.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2679    0.3710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5296   -0.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9169    0.4285    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9668   -0.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7913   -0.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5795   -1.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0167   -2.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6294   -3.1560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7550   -1.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3677   -2.4852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8443   -1.1435    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
  4  5  1  0  0  0  0
  5  6  2  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
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11  9  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  4  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 23 26  2  0  0  0  0
 16 26  1  0  0  0  0
 26 27  1  0  0  0  0
 13 28  1  0  0  0  0
M  END

HMDB0248648
     RDKit          3D
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxoc...
 57 58  0  0  0  0  0  0  0  0999 V2000
    0.7371    3.0460   -0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323    1.7654   -0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7326    0.5372   -0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9342    0.5103    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415   -0.7691    0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6607   -1.9224    0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2402   -0.6776    1.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7654   -2.0148    2.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3267    0.3571    1.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3979    0.1512    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.0379   -0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0723    0.7429   -1.4440 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7142   -1.0189   -0.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1584   -0.9481   -2.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1525    1.8492   -1.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9324    0.7219   -1.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2118    0.3998   -1.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9456   -0.6195   -1.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4104   -1.2364   -2.8308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1830   -0.9994   -1.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0643   -2.2788   -2.1113 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.7390   -0.4074   -0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0831   -0.8562    0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0583    0.5742    0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5890    1.2397    1.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7186    0.8954    2.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7720    0.9760    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1704    1.9523    0.7533 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9820    2.9684    0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    3.9313   -0.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7211    3.0606   -0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2929   -0.4060   -0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3815    1.4686    0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1817   -2.7777    0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7928   -1.6416    1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3535   -2.2521   -0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4154   -0.3791    2.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9747   -2.5884    2.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5401   -1.8040    3.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375   -2.5821    1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9631    1.3899    1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8019    0.2026    2.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921   -0.7555    1.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0781    1.0269    0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1609   -2.0039   -0.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6509    0.0307   -2.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4563   -1.7504   -2.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0018   -0.9901   -2.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5763    2.8613   -1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1832    0.8632   -2.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469   -0.2449   -1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5111   -1.0012   -3.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0169   -1.2682    1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4365   -1.7083   -0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8119   -0.0456    0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0392    2.0040    2.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3373    2.3833    0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
  2 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 24 27  2  0
 27 28  1  0
 13  5  1  0
 27 17  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  6 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 19 52  1  0
 23 53  1  0
 23 54  1  0
 23 55  1  0
 25 56  1  0
 28 57  1  0
M  END


  Mrv1533004161502232D          

 28 29  0  0  0  0            999 V2000
    5.1113   -3.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3969   -3.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3969   -4.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6824   -4.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9679   -4.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534   -4.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9679   -3.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534   -3.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6824   -3.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2951   -2.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0697   -2.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8942   -2.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2815   -1.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1060   -1.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4933   -1.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3178   -1.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7051   -0.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2679    0.3710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5296   -0.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9169    0.4285    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9668   -0.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7913   -0.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5795   -1.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0167   -2.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6294   -3.1560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7550   -1.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3677   -2.4852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8443   -1.1435    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
  4  5  1  0  0  0  0
  5  6  2  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
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11  9  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  4  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 23 26  2  0  0  0  0
 16 26  1  0  0  0  0
 26 27  1  0  0  0  0
 13 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248648

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC(=O)C(C)C1(C)C=CC(C)=CCC1=C(O)C(Cl)=C(C)C(C=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H29ClO4/c1-13(10-11-23(5)14(2)7-9-19(26)16(23)4)6-8-17-21(27)18(12-25)15(3)20(24)22(17)28/h6,10-12,14,16,27-28H,7-9H2,1-5H3

> <INCHI_KEY>
SETVRSKZJJWOPA-UHFFFAOYSA-N

> <FORMULA>
C23H29ClO4

> <MOLECULAR_WEIGHT>
404.93

> <EXACT_MASS>
404.1754371

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
43.69331194777811

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-chloro-4,6-dihydroxy-2-methyl-5-[3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dien-1-yl]benzaldehyde

> <ALOGPS_LOGP>
5.64

> <JCHEM_LOGP>
6.654268878666666

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.527442619948426

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.841100529614853

> <JCHEM_PKA_STRONGEST_BASIC>
-6.043439126273062

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
116.40119999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-chloro-4,6-dihydroxy-2-methyl-5-[3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dien-1-yl]benzaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248648
     RDKit          3D
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxoc...
 57 58  0  0  0  0  0  0  0  0999 V2000
    0.7371    3.0460   -0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323    1.7654   -0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7326    0.5372   -0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9342    0.5103    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415   -0.7691    0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6607   -1.9224    0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2402   -0.6776    1.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7654   -2.0148    2.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3267    0.3571    1.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3979    0.1512    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.0379   -0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0723    0.7429   -1.4440 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7142   -1.0189   -0.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1584   -0.9481   -2.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1525    1.8492   -1.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9324    0.7219   -1.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2118    0.3998   -1.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9456   -0.6195   -1.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4104   -1.2364   -2.8308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1830   -0.9994   -1.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0643   -2.2788   -2.1113 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.7390   -0.4074   -0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0831   -0.8562    0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0583    0.5742    0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5890    1.2397    1.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7186    0.8954    2.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7720    0.9760    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1704    1.9523    0.7533 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9820    2.9684    0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    3.9313   -0.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7211    3.0606   -0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2929   -0.4060   -0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3815    1.4686    0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1817   -2.7777    0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7928   -1.6416    1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3535   -2.2521   -0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4154   -0.3791    2.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9747   -2.5884    2.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5401   -1.8040    3.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375   -2.5821    1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9631    1.3899    1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8019    0.2026    2.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921   -0.7555    1.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0781    1.0269    0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1609   -2.0039   -0.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6509    0.0307   -2.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4563   -1.7504   -2.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0018   -0.9901   -2.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5763    2.8613   -1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1832    0.8632   -2.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469   -0.2449   -1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5111   -1.0012   -3.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0169   -1.2682    1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4365   -1.7083   -0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8119   -0.0456    0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0392    2.0040    2.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3373    2.3833    0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
  2 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 24 27  2  0
 27 28  1  0
 13  5  1  0
 27 17  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  6 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 19 52  1  0
 23 53  1  0
 23 54  1  0
 23 55  1  0
 25 56  1  0
 28 57  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       9.541  -6.214   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.207  -6.984   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.207  -8.524   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.874  -9.294   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.540  -8.524   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.206  -9.294   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.540  -6.984   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.206  -6.214   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.874  -6.214   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.151  -4.854   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.597  -4.854   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.136  -4.800   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.859  -3.441   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.398  -3.387   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.121  -2.027   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.660  -1.973   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.383  -0.614   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      13.567   0.692   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      15.922  -0.560   0.000  0.00  0.00           C+0
HETATM   20 Cl   UNK     0      16.645   0.800   0.000  0.00  0.00          Cl+0
HETATM   21  C   UNK     0      16.738  -1.866   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.277  -1.812   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.015  -3.226   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.831  -4.532   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      16.108  -5.891   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      14.476  -3.279   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      13.753  -4.639   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.043  -2.135   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7    2   10   11                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   28                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   26                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   16   27                                                  
CONECT   27   26                                                            
CONECT   28   13                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0248648
HETATM    1  C1  UNL     1       0.737   3.046  -0.306  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.032   1.765  -0.696  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.733   0.537  -0.430  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.934   0.510   0.120  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.642  -0.769   0.386  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.661  -1.922   0.403  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.240  -0.678   1.764  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.765  -2.015   2.257  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.327   0.357   1.876  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.398   0.151   0.823  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.767   0.038  -0.522  1.00  0.00           C  
HETATM   12  O1  UNL     1       5.072   0.743  -1.444  1.00  0.00           O  
HETATM   13  C12 UNL     1       3.714  -1.019  -0.668  1.00  0.00           C  
HETATM   14  C13 UNL     1       3.158  -0.948  -2.053  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.152   1.849  -1.236  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.932   0.722  -1.653  1.00  0.00           C  
HETATM   17  C16 UNL     1      -3.212   0.400  -1.058  1.00  0.00           C  
HETATM   18  C17 UNL     1      -3.946  -0.620  -1.717  1.00  0.00           C  
HETATM   19  O2  UNL     1      -3.410  -1.236  -2.831  1.00  0.00           O  
HETATM   20  C18 UNL     1      -5.183  -0.999  -1.254  1.00  0.00           C  
HETATM   21 CL1  UNL     1      -6.064  -2.279  -2.111  1.00  0.00          CL  
HETATM   22  C19 UNL     1      -5.739  -0.407  -0.148  1.00  0.00           C  
HETATM   23  C20 UNL     1      -7.083  -0.856   0.310  1.00  0.00           C  
HETATM   24  C21 UNL     1      -5.058   0.574   0.508  1.00  0.00           C  
HETATM   25  C22 UNL     1      -5.589   1.240   1.683  1.00  0.00           C  
HETATM   26  O3  UNL     1      -6.719   0.895   2.109  1.00  0.00           O  
HETATM   27  C23 UNL     1      -3.772   0.976   0.036  1.00  0.00           C  
HETATM   28  O4  UNL     1      -3.170   1.952   0.753  1.00  0.00           O  
HETATM   29  H1  UNL     1       0.982   2.968   0.770  1.00  0.00           H  
HETATM   30  H2  UNL     1       0.131   3.931  -0.568  1.00  0.00           H  
HETATM   31  H3  UNL     1       1.721   3.061  -0.848  1.00  0.00           H  
HETATM   32  H4  UNL     1       0.293  -0.406  -0.671  1.00  0.00           H  
HETATM   33  H5  UNL     1       2.382   1.469   0.370  1.00  0.00           H  
HETATM   34  H6  UNL     1       2.182  -2.778   0.901  1.00  0.00           H  
HETATM   35  H7  UNL     1       0.793  -1.642   1.025  1.00  0.00           H  
HETATM   36  H8  UNL     1       1.354  -2.252  -0.595  1.00  0.00           H  
HETATM   37  H9  UNL     1       2.415  -0.379   2.452  1.00  0.00           H  
HETATM   38  H10 UNL     1       2.975  -2.588   2.779  1.00  0.00           H  
HETATM   39  H11 UNL     1       4.540  -1.804   3.048  1.00  0.00           H  
HETATM   40  H12 UNL     1       4.238  -2.582   1.453  1.00  0.00           H  
HETATM   41  H13 UNL     1       3.963   1.390   1.857  1.00  0.00           H  
HETATM   42  H14 UNL     1       4.802   0.203   2.882  1.00  0.00           H  
HETATM   43  H15 UNL     1       5.992  -0.755   1.040  1.00  0.00           H  
HETATM   44  H16 UNL     1       6.078   1.027   0.823  1.00  0.00           H  
HETATM   45  H17 UNL     1       4.161  -2.004  -0.500  1.00  0.00           H  
HETATM   46  H18 UNL     1       2.651   0.031  -2.185  1.00  0.00           H  
HETATM   47  H19 UNL     1       2.456  -1.750  -2.298  1.00  0.00           H  
HETATM   48  H20 UNL     1       4.002  -0.990  -2.766  1.00  0.00           H  
HETATM   49  H21 UNL     1      -1.576   2.861  -1.409  1.00  0.00           H  
HETATM   50  H22 UNL     1      -2.183   0.863  -2.787  1.00  0.00           H  
HETATM   51  H23 UNL     1      -1.347  -0.245  -1.705  1.00  0.00           H  
HETATM   52  H24 UNL     1      -2.511  -1.001  -3.184  1.00  0.00           H  
HETATM   53  H25 UNL     1      -7.017  -1.268   1.318  1.00  0.00           H  
HETATM   54  H26 UNL     1      -7.436  -1.708  -0.341  1.00  0.00           H  
HETATM   55  H27 UNL     1      -7.812  -0.046   0.293  1.00  0.00           H  
HETATM   56  H28 UNL     1      -5.039   2.004   2.179  1.00  0.00           H  
HETATM   57  H29 UNL     1      -2.337   2.383   0.683  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   15   15
CONECT    3    4    4   32
CONECT    4    5   33
CONECT    5    6    7   13
CONECT    6   34   35   36
CONECT    7    8    9   37
CONECT    8   38   39   40
CONECT    9   10   41   42
CONECT   10   11   43   44
CONECT   11   12   12   13
CONECT   13   14   45
CONECT   14   46   47   48
CONECT   15   16   49
CONECT   16   17   50   51
CONECT   17   18   18   27
CONECT   18   19   20
CONECT   19   52
CONECT   20   21   22   22
CONECT   22   23   24
CONECT   23   53   54   55
CONECT   24   25   27   27
CONECT   25   26   26   56
CONECT   27   28
CONECT   28   57
END

HMDB0248648
     RDKit          3D
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxoc...
 57 58  0  0  0  0  0  0  0  0999 V2000
    0.7371    3.0460   -0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323    1.7654   -0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7326    0.5372   -0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9342    0.5103    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415   -0.7691    0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6607   -1.9224    0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2402   -0.6776    1.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7654   -2.0148    2.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3267    0.3571    1.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3979    0.1512    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.0379   -0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0723    0.7429   -1.4440 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7142   -1.0189   -0.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1584   -0.9481   -2.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1525    1.8492   -1.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9324    0.7219   -1.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2118    0.3998   -1.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9456   -0.6195   -1.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4104   -1.2364   -2.8308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1830   -0.9994   -1.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0643   -2.2788   -2.1113 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.7390   -0.4074   -0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0831   -0.8562    0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0583    0.5742    0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5890    1.2397    1.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7186    0.8954    2.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7720    0.9760    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1704    1.9523    0.7533 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9820    2.9684    0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    3.9313   -0.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7211    3.0606   -0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2929   -0.4060   -0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3815    1.4686    0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1817   -2.7777    0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7928   -1.6416    1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3535   -2.2521   -0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4154   -0.3791    2.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9747   -2.5884    2.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5401   -1.8040    3.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375   -2.5821    1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9631    1.3899    1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8019    0.2026    2.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921   -0.7555    1.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0781    1.0269    0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1609   -2.0039   -0.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6509    0.0307   -2.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4563   -1.7504   -2.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0018   -0.9901   -2.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5763    2.8613   -1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1832    0.8632   -2.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469   -0.2449   -1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5111   -1.0012   -3.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0169   -1.2682    1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4365   -1.7083   -0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8119   -0.0456    0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0392    2.0040    2.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3373    2.3833    0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
  2 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 24 27  2  0
 27 28  1  0
 13  5  1  0
 27 17  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  6 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 19 52  1  0
 23 53  1  0
 23 54  1  0
 23 55  1  0
 25 56  1  0
 28 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₃H₂₉ClO₄

Average Molecular Weight

404.93

Monoisotopic Molecular Weight

404.1754371

IUPAC Name

3-chloro-4,6-dihydroxy-2-methyl-5-[3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dien-1-yl]benzaldehyde

Traditional Name

3-chloro-4,6-dihydroxy-2-methyl-5-[3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dien-1-yl]benzaldehyde

CAS Registry Number

Not Available

SMILES

CC1CCC(=O)C(C)C1(C)C=CC(C)=CCC1=C(O)C(Cl)=C(C)C(C=O)=C1O

InChI Identifier

InChI=1S/C23H29ClO4/c1-13(10-11-23(5)14(2)7-9-19(26)16(23)4)6-8-17-21(27)18(12-25)15(3)20(24)22(17)28/h6,10-12,14,16,27-28H,7-9H2,1-5H3

InChI Key

SETVRSKZJJWOPA-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

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	5.64	ALOGPS
logP	6.65	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	5.84	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	116.4 m³·mol⁻¹	ChemAxon
Polarizability	43.69 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	194.295	30932474
DeepCCS	[M-H]-	191.937	30932474
DeepCCS	[M-2H]-	225.92	30932474
DeepCCS	[M+Na]+	201.148	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	25.4266 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.81 minutes	32390414

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,1TMS,isomer #1	CC(C=CC1(C)C(C)CCC(=O)C1C)=CCC1=C(O)C(C=O)=C(C)C(Cl)=C1O[Si](C)(C)C	3322.5	Semi standard non polar	33892256
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,1TMS,isomer #1	CC(C=CC1(C)C(C)CCC(=O)C1C)=CCC1=C(O)C(C=O)=C(C)C(Cl)=C1O[Si](C)(C)C	3078.6	Standard non polar	33892256
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,1TMS,isomer #1	CC(C=CC1(C)C(C)CCC(=O)C1C)=CCC1=C(O)C(C=O)=C(C)C(Cl)=C1O[Si](C)(C)C	3536.5	Standard polar	33892256
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,1TMS,isomer #2	CC(C=CC1(C)C(C)CCC(=O)C1C)=CCC1=C(O)C(Cl)=C(C)C(C=O)=C1O[Si](C)(C)C	3300.7	Semi standard non polar	33892256
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,1TMS,isomer #2	CC(C=CC1(C)C(C)CCC(=O)C1C)=CCC1=C(O)C(Cl)=C(C)C(C=O)=C1O[Si](C)(C)C	3059.9	Standard non polar	33892256
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,1TMS,isomer #2	CC(C=CC1(C)C(C)CCC(=O)C1C)=CCC1=C(O)C(Cl)=C(C)C(C=O)=C1O[Si](C)(C)C	3443.1	Standard polar	33892256
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,1TMS,isomer #3	CC(C=CC1(C)C(C)=C(O[Si](C)(C)C)CCC1C)=CCC1=C(O)C(Cl)=C(C)C(C=O)=C1O	3222.5	Semi standard non polar	33892256
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,1TMS,isomer #3	CC(C=CC1(C)C(C)=C(O[Si](C)(C)C)CCC1C)=CCC1=C(O)C(Cl)=C(C)C(C=O)=C1O	3100.9	Standard non polar	33892256
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,1TMS,isomer #3	CC(C=CC1(C)C(C)=C(O[Si](C)(C)C)CCC1C)=CCC1=C(O)C(Cl)=C(C)C(C=O)=C1O	3731.0	Standard polar	33892256
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,1TMS,isomer #4	CC(C=CC1(C)C(C)CC=C(O[Si](C)(C)C)C1C)=CCC1=C(O)C(Cl)=C(C)C(C=O)=C1O	3293.5	Semi standard non polar	33892256
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,1TMS,isomer #4	CC(C=CC1(C)C(C)CC=C(O[Si](C)(C)C)C1C)=CCC1=C(O)C(Cl)=C(C)C(C=O)=C1O	2959.2	Standard non polar	33892256
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,1TMS,isomer #4	CC(C=CC1(C)C(C)CC=C(O[Si](C)(C)C)C1C)=CCC1=C(O)C(Cl)=C(C)C(C=O)=C1O	3647.2	Standard polar	33892256
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,2TMS,isomer #1	CC(C=CC1(C)C(C)CCC(=O)C1C)=CCC1=C(O[Si](C)(C)C)C(Cl)=C(C)C(C=O)=C1O[Si](C)(C)C	3318.3	Semi standard non polar	33892256
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,2TMS,isomer #1	CC(C=CC1(C)C(C)CCC(=O)C1C)=CCC1=C(O[Si](C)(C)C)C(Cl)=C(C)C(C=O)=C1O[Si](C)(C)C	3094.1	Standard non polar	33892256
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,2TMS,isomer #1	CC(C=CC1(C)C(C)CCC(=O)C1C)=CCC1=C(O[Si](C)(C)C)C(Cl)=C(C)C(C=O)=C1O[Si](C)(C)C	3327.3	Standard polar	33892256
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,2TMS,isomer #2	CC(C=CC1(C)C(C)=C(O[Si](C)(C)C)CCC1C)=CCC1=C(O)C(C=O)=C(C)C(Cl)=C1O[Si](C)(C)C	3212.2	Semi standard non polar	33892256
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,2TMS,isomer #2	CC(C=CC1(C)C(C)=C(O[Si](C)(C)C)CCC1C)=CCC1=C(O)C(C=O)=C(C)C(Cl)=C1O[Si](C)(C)C	3130.9	Standard non polar	33892256
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,2TMS,isomer #2	CC(C=CC1(C)C(C)=C(O[Si](C)(C)C)CCC1C)=CCC1=C(O)C(C=O)=C(C)C(Cl)=C1O[Si](C)(C)C	3588.8	Standard polar	33892256
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,2TMS,isomer #3	CC(C=CC1(C)C(C)CC=C(O[Si](C)(C)C)C1C)=CCC1=C(O)C(C=O)=C(C)C(Cl)=C1O[Si](C)(C)C	3256.0	Semi standard non polar	33892256
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,2TMS,isomer #3	CC(C=CC1(C)C(C)CC=C(O[Si](C)(C)C)C1C)=CCC1=C(O)C(C=O)=C(C)C(Cl)=C1O[Si](C)(C)C	2988.7	Standard non polar	33892256
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,2TMS,isomer #3	CC(C=CC1(C)C(C)CC=C(O[Si](C)(C)C)C1C)=CCC1=C(O)C(C=O)=C(C)C(Cl)=C1O[Si](C)(C)C	3524.8	Standard polar	33892256
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,2TMS,isomer #4	CC(C=CC1(C)C(C)=C(O[Si](C)(C)C)CCC1C)=CCC1=C(O)C(Cl)=C(C)C(C=O)=C1O[Si](C)(C)C	3221.7	Semi standard non polar	33892256
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,2TMS,isomer #4	CC(C=CC1(C)C(C)=C(O[Si](C)(C)C)CCC1C)=CCC1=C(O)C(Cl)=C(C)C(C=O)=C1O[Si](C)(C)C	3106.9	Standard non polar	33892256
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,2TMS,isomer #4	CC(C=CC1(C)C(C)=C(O[Si](C)(C)C)CCC1C)=CCC1=C(O)C(Cl)=C(C)C(C=O)=C1O[Si](C)(C)C	3491.2	Standard polar	33892256
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,2TMS,isomer #5	CC(C=CC1(C)C(C)CC=C(O[Si](C)(C)C)C1C)=CCC1=C(O)C(Cl)=C(C)C(C=O)=C1O[Si](C)(C)C	3259.3	Semi standard non polar	33892256
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,2TMS,isomer #5	CC(C=CC1(C)C(C)CC=C(O[Si](C)(C)C)C1C)=CCC1=C(O)C(Cl)=C(C)C(C=O)=C1O[Si](C)(C)C	2970.0	Standard non polar	33892256
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,2TMS,isomer #5	CC(C=CC1(C)C(C)CC=C(O[Si](C)(C)C)C1C)=CCC1=C(O)C(Cl)=C(C)C(C=O)=C1O[Si](C)(C)C	3437.7	Standard polar	33892256
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,3TMS,isomer #1	CC(C=CC1(C)C(C)=C(O[Si](C)(C)C)CCC1C)=CCC1=C(O[Si](C)(C)C)C(Cl)=C(C)C(C=O)=C1O[Si](C)(C)C	3229.9	Semi standard non polar	33892256
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,3TMS,isomer #1	CC(C=CC1(C)C(C)=C(O[Si](C)(C)C)CCC1C)=CCC1=C(O[Si](C)(C)C)C(Cl)=C(C)C(C=O)=C1O[Si](C)(C)C	3134.1	Standard non polar	33892256
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,3TMS,isomer #1	CC(C=CC1(C)C(C)=C(O[Si](C)(C)C)CCC1C)=CCC1=C(O[Si](C)(C)C)C(Cl)=C(C)C(C=O)=C1O[Si](C)(C)C	3354.8	Standard polar	33892256
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,3TMS,isomer #2	CC(C=CC1(C)C(C)CC=C(O[Si](C)(C)C)C1C)=CCC1=C(O[Si](C)(C)C)C(Cl)=C(C)C(C=O)=C1O[Si](C)(C)C	3247.9	Semi standard non polar	33892256
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,3TMS,isomer #2	CC(C=CC1(C)C(C)CC=C(O[Si](C)(C)C)C1C)=CCC1=C(O[Si](C)(C)C)C(Cl)=C(C)C(C=O)=C1O[Si](C)(C)C	2991.7	Standard non polar	33892256
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,3TMS,isomer #2	CC(C=CC1(C)C(C)CC=C(O[Si](C)(C)C)C1C)=CCC1=C(O[Si](C)(C)C)C(Cl)=C(C)C(C=O)=C1O[Si](C)(C)C	3326.5	Standard polar	33892256
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,1TBDMS,isomer #1	CC(C=CC1(C)C(C)CCC(=O)C1C)=CCC1=C(O)C(C=O)=C(C)C(Cl)=C1O[Si](C)(C)C(C)(C)C	3560.7	Semi standard non polar	33892256
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,1TBDMS,isomer #1	CC(C=CC1(C)C(C)CCC(=O)C1C)=CCC1=C(O)C(C=O)=C(C)C(Cl)=C1O[Si](C)(C)C(C)(C)C	3314.5	Standard non polar	33892256
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,1TBDMS,isomer #1	CC(C=CC1(C)C(C)CCC(=O)C1C)=CCC1=C(O)C(C=O)=C(C)C(Cl)=C1O[Si](C)(C)C(C)(C)C	3648.3	Standard polar	33892256
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,1TBDMS,isomer #2	CC(C=CC1(C)C(C)CCC(=O)C1C)=CCC1=C(O)C(Cl)=C(C)C(C=O)=C1O[Si](C)(C)C(C)(C)C	3540.1	Semi standard non polar	33892256
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,1TBDMS,isomer #2	CC(C=CC1(C)C(C)CCC(=O)C1C)=CCC1=C(O)C(Cl)=C(C)C(C=O)=C1O[Si](C)(C)C(C)(C)C	3286.6	Standard non polar	33892256
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,1TBDMS,isomer #2	CC(C=CC1(C)C(C)CCC(=O)C1C)=CCC1=C(O)C(Cl)=C(C)C(C=O)=C1O[Si](C)(C)C(C)(C)C	3555.9	Standard polar	33892256
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,1TBDMS,isomer #3	CC(C=CC1(C)C(C)=C(O[Si](C)(C)C(C)(C)C)CCC1C)=CCC1=C(O)C(Cl)=C(C)C(C=O)=C1O	3480.8	Semi standard non polar	33892256
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,1TBDMS,isomer #3	CC(C=CC1(C)C(C)=C(O[Si](C)(C)C(C)(C)C)CCC1C)=CCC1=C(O)C(Cl)=C(C)C(C=O)=C1O	3322.6	Standard non polar	33892256
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,1TBDMS,isomer #3	CC(C=CC1(C)C(C)=C(O[Si](C)(C)C(C)(C)C)CCC1C)=CCC1=C(O)C(Cl)=C(C)C(C=O)=C1O	3808.3	Standard polar	33892256
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,1TBDMS,isomer #4	CC(C=CC1(C)C(C)CC=C(O[Si](C)(C)C(C)(C)C)C1C)=CCC1=C(O)C(Cl)=C(C)C(C=O)=C1O	3525.6	Semi standard non polar	33892256
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,1TBDMS,isomer #4	CC(C=CC1(C)C(C)CC=C(O[Si](C)(C)C(C)(C)C)C1C)=CCC1=C(O)C(Cl)=C(C)C(C=O)=C1O	3120.6	Standard non polar	33892256
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,1TBDMS,isomer #4	CC(C=CC1(C)C(C)CC=C(O[Si](C)(C)C(C)(C)C)C1C)=CCC1=C(O)C(Cl)=C(C)C(C=O)=C1O	3727.7	Standard polar	33892256
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,2TBDMS,isomer #1	CC(C=CC1(C)C(C)CCC(=O)C1C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(Cl)=C(C)C(C=O)=C1O[Si](C)(C)C(C)(C)C	3798.0	Semi standard non polar	33892256
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,2TBDMS,isomer #1	CC(C=CC1(C)C(C)CCC(=O)C1C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(Cl)=C(C)C(C=O)=C1O[Si](C)(C)C(C)(C)C	3504.2	Standard non polar	33892256
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,2TBDMS,isomer #1	CC(C=CC1(C)C(C)CCC(=O)C1C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(Cl)=C(C)C(C=O)=C1O[Si](C)(C)C(C)(C)C	3511.3	Standard polar	33892256
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,2TBDMS,isomer #2	CC(C=CC1(C)C(C)=C(O[Si](C)(C)C(C)(C)C)CCC1C)=CCC1=C(O)C(C=O)=C(C)C(Cl)=C1O[Si](C)(C)C(C)(C)C	3708.0	Semi standard non polar	33892256
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,2TBDMS,isomer #2	CC(C=CC1(C)C(C)=C(O[Si](C)(C)C(C)(C)C)CCC1C)=CCC1=C(O)C(C=O)=C(C)C(Cl)=C1O[Si](C)(C)C(C)(C)C	3554.7	Standard non polar	33892256
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,2TBDMS,isomer #2	CC(C=CC1(C)C(C)=C(O[Si](C)(C)C(C)(C)C)CCC1C)=CCC1=C(O)C(C=O)=C(C)C(Cl)=C1O[Si](C)(C)C(C)(C)C	3747.3	Standard polar	33892256
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,2TBDMS,isomer #3	CC(C=CC1(C)C(C)CC=C(O[Si](C)(C)C(C)(C)C)C1C)=CCC1=C(O)C(C=O)=C(C)C(Cl)=C1O[Si](C)(C)C(C)(C)C	3766.0	Semi standard non polar	33892256
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,2TBDMS,isomer #3	CC(C=CC1(C)C(C)CC=C(O[Si](C)(C)C(C)(C)C)C1C)=CCC1=C(O)C(C=O)=C(C)C(Cl)=C1O[Si](C)(C)C(C)(C)C	3331.0	Standard non polar	33892256
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,2TBDMS,isomer #3	CC(C=CC1(C)C(C)CC=C(O[Si](C)(C)C(C)(C)C)C1C)=CCC1=C(O)C(C=O)=C(C)C(Cl)=C1O[Si](C)(C)C(C)(C)C	3690.1	Standard polar	33892256
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,2TBDMS,isomer #4	CC(C=CC1(C)C(C)=C(O[Si](C)(C)C(C)(C)C)CCC1C)=CCC1=C(O)C(Cl)=C(C)C(C=O)=C1O[Si](C)(C)C(C)(C)C	3705.3	Semi standard non polar	33892256
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,2TBDMS,isomer #4	CC(C=CC1(C)C(C)=C(O[Si](C)(C)C(C)(C)C)CCC1C)=CCC1=C(O)C(Cl)=C(C)C(C=O)=C1O[Si](C)(C)C(C)(C)C	3516.1	Standard non polar	33892256
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,2TBDMS,isomer #4	CC(C=CC1(C)C(C)=C(O[Si](C)(C)C(C)(C)C)CCC1C)=CCC1=C(O)C(Cl)=C(C)C(C=O)=C1O[Si](C)(C)C(C)(C)C	3647.3	Standard polar	33892256
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,2TBDMS,isomer #5	CC(C=CC1(C)C(C)CC=C(O[Si](C)(C)C(C)(C)C)C1C)=CCC1=C(O)C(Cl)=C(C)C(C=O)=C1O[Si](C)(C)C(C)(C)C	3742.7	Semi standard non polar	33892256
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,2TBDMS,isomer #5	CC(C=CC1(C)C(C)CC=C(O[Si](C)(C)C(C)(C)C)C1C)=CCC1=C(O)C(Cl)=C(C)C(C=O)=C1O[Si](C)(C)C(C)(C)C	3307.9	Standard non polar	33892256
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,2TBDMS,isomer #5	CC(C=CC1(C)C(C)CC=C(O[Si](C)(C)C(C)(C)C)C1C)=CCC1=C(O)C(Cl)=C(C)C(C=O)=C1O[Si](C)(C)C(C)(C)C	3598.5	Standard polar	33892256
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,3TBDMS,isomer #1	CC(C=CC1(C)C(C)=C(O[Si](C)(C)C(C)(C)C)CCC1C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(Cl)=C(C)C(C=O)=C1O[Si](C)(C)C(C)(C)C	3916.5	Semi standard non polar	33892256
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,3TBDMS,isomer #1	CC(C=CC1(C)C(C)=C(O[Si](C)(C)C(C)(C)C)CCC1C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(Cl)=C(C)C(C=O)=C1O[Si](C)(C)C(C)(C)C	3683.9	Standard non polar	33892256
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,3TBDMS,isomer #1	CC(C=CC1(C)C(C)=C(O[Si](C)(C)C(C)(C)C)CCC1C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(Cl)=C(C)C(C=O)=C1O[Si](C)(C)C(C)(C)C	3571.6	Standard polar	33892256
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,3TBDMS,isomer #2	CC(C=CC1(C)C(C)CC=C(O[Si](C)(C)C(C)(C)C)C1C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(Cl)=C(C)C(C=O)=C1O[Si](C)(C)C(C)(C)C	3969.8	Semi standard non polar	33892256
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,3TBDMS,isomer #2	CC(C=CC1(C)C(C)CC=C(O[Si](C)(C)C(C)(C)C)C1C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(Cl)=C(C)C(C=O)=C1O[Si](C)(C)C(C)(C)C	3456.3	Standard non polar	33892256
5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde,3TBDMS,isomer #2	CC(C=CC1(C)C(C)CC=C(O[Si](C)(C)C(C)(C)C)C1C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(Cl)=C(C)C(C=O)=C1O[Si](C)(C)C(C)(C)C	3546.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a74-6119000000-871f8211cceae1e54f34	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde 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 - 5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde 10V, Positive-QTOF	splash10-0a4r-0957600000-21e8067f7c869a5fd267	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde 20V, Positive-QTOF	splash10-007p-0259100000-54e55d97cf3dccc1611e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde 40V, Positive-QTOF	splash10-00xu-3955100000-e248fd192971309a6181	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde 10V, Negative-QTOF	splash10-0udi-0004900000-4b18194de38b18da72d5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde 20V, Negative-QTOF	splash10-001i-8129300000-6d77fb970a0bfc22af0a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde 40V, Negative-QTOF	splash10-0a4i-2139100000-7c7834f513d712003d1d	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

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 5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde (HMDB0248648)

MOL for HMDB0248648 (5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde)

3D MOL for HMDB0248648 (5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde)

3D SDF for HMDB0248648 (5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde)

3D-SDF for HMDB0248648 (5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde)

PDB for HMDB0248648 (5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde)

3D PDB for HMDB0248648 (5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde)

SMILES for HMDB0248648 (5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde)

INCHI for HMDB0248648 (5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde)

Structure for HMDB0248648 (5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde)

3D Structure for HMDB0248648 (5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4Z)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra