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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:19:27 UTC

Update Date

2021-09-26 23:06:53 UTC

HMDB ID

HMDB0253581

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Iridal

Description

2-[4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-(4,8,12-trimethyltrideca-3,7,11-trien-1-yl)cyclohexylidene]propanal belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. Based on a literature review very few articles have been published on 2-[4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-(4,8,12-trimethyltrideca-3,7,11-trien-1-yl)cyclohexylidene]propanal. This compound has been identified in human blood as reported by (PMID: 31557052 ). Iridal is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Iridal 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


  Mrv1533004241514042D          

 33 33  0  0  0  0            999 V2000
    7.1121    6.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818    6.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7693    6.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2390    5.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4266    5.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8963    5.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0838    5.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535    4.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7410    4.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    4.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929    3.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245    0.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372    1.5246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3983    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1784    4.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8640    5.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  4  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 14 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 10 31  1  0  0  0  0
  6 32  1  0  0  0  0
  2 33  1  0  0  0  0
M  END

HMDB0253581
     RDKit          3D
Iridal
 83 83  0  0  0  0  0  0  0  0999 V2000
    9.7408    2.3419   -0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0067    0.9803   -1.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2852    0.7009   -1.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0802    0.0495   -1.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7886    0.3110   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6096    0.0508   -1.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3554    0.3365   -0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0908    1.6924   -0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4530   -0.6313   -0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1847   -0.4420    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9849   -0.7126   -0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4954   -1.6813    0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3423    2.6321    1.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9662    3.6467    2.4124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2284    0.1118    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  1  0
  7  9  2  3
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 30 79  1  0
 32 80  1  0
 32 81  1  0
 32 82  1  0
 33 83  1  0
M  END


  Mrv1533004241514042D          

 33 33  0  0  0  0            999 V2000
    7.1121    6.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818    6.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7693    6.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  4  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 14 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 10 31  1  0  0  0  0
  6 32  1  0  0  0  0
  2 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253581

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCCC(C)=CCCC(C)=CCCC1(C)C(CCCO)C(CCC1(C)O)=C(C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O3/c1-23(2)12-8-13-24(3)14-9-15-25(4)16-10-19-29(6)28(17-11-21-31)27(26(5)22-32)18-20-30(29,7)33/h12,14,16,22,28,31,33H,8-11,13,15,17-21H2,1-7H3

> <INCHI_KEY>
KWHXMASXPBOSRE-UHFFFAOYSA-N

> <FORMULA>
C30H50O3

> <MOLECULAR_WEIGHT>
458.727

> <EXACT_MASS>
458.37599547

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
57.2882998696376

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-(4,8,12-trimethyltrideca-3,7,11-trien-1-yl)cyclohexylidene]propanal

> <ALOGPS_LOGP>
6.37

> <JCHEM_LOGP>
6.625310340666665

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.855571330629395

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2754808903277247

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
144.9439

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-(4,8,12-trimethyltrideca-3,7,11-trien-1-yl)cyclohexylidene]propanal

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253581
     RDKit          3D
Iridal
 83 83  0  0  0  0  0  0  0  0999 V2000
    9.7408    2.3419   -0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0067    0.9803   -1.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2852    0.7009   -1.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0802    0.0495   -1.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7886    0.3110   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6096    0.0508   -1.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3554    0.3365   -0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0908    1.6924   -0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4530   -0.6313   -0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1847   -0.4420    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9849   -0.7126   -0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7549   -0.5057    0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454    0.8045    0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0988   -1.4988    0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3572   -1.3837    1.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954   -1.6813    0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8400   -1.6276    0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8378   -2.6395    1.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5096   -0.3981    1.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8465    0.5906    2.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6590    1.7492    2.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3423    2.6321    1.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9662    3.6467    2.4124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2284    0.1118    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9494    0.9253   -0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9688    1.2383   -2.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6639    1.5469   -1.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4821    2.3741   -2.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5577   -0.6575   -0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2449   -2.1203    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7891   -2.3667   -0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5695   -2.0998   -1.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5741   -3.7487    0.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6848    2.9597   -0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9281    2.8681   -1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4626    2.2780    0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8126   -0.0780   -1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9212    1.5849   -1.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1294    0.3474   -2.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2577   -0.9579   -1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7024    1.3581   -0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6704   -0.3424    0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6786    0.7216   -2.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6271   -0.9859   -1.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1794    2.1441   -0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9357    2.3452   -0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9856    1.7113    1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6609   -1.6166   -0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1324   -1.2344    1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0914    0.5206    0.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943   -0.0702   -1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0597   -1.7759   -0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731    1.5322    0.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4453    1.2494    0.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2134    0.6865    1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1094   -2.4576   -0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3206   -2.2768    1.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281   -0.5266    1.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3120   -2.7523   -0.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3265   -1.1122   -0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8623   -2.7037    2.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4281   -3.6000    1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2248   -2.1156    2.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3695   -0.7921    1.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3878    0.1528    2.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9699    1.0636    1.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8961    2.3995    3.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3211    1.4180    3.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2357    2.1799    1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6716    3.1910    0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1848    4.1323    2.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9806    1.3610   -1.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9884    0.4700   -2.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7070    2.2456   -2.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7969    1.3671   -0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3092   -0.2335    0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8683   -0.6022   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4766   -2.3396    1.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8338   -2.8090   -0.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5246   -1.7695   -2.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3092   -3.0579   -2.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7678   -1.4134   -1.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3629   -4.2340   -0.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 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  1  0
 22 23  1  0
 19 24  1  0
 24 25  2  3
 25 26  1  0
 25 27  1  0
 27 28  2  0
 24 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 17  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 13 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 16 60  1  0
 18 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  0
 21 68  1  0
 22 69  1  0
 22 70  1  0
 23 71  1  0
 26 72  1  0
 26 73  1  0
 26 74  1  0
 27 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  0
 30 79  1  0
 32 80  1  0
 32 81  1  0
 32 82  1  0
 33 83  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      13.276  12.393   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.286  11.213   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.769  11.480   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.780  10.301   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.263  10.568   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.273   9.388   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.756   9.656   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.767   8.476   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.250   8.743   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.260   7.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.787   6.117   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.797   4.937   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.344   3.490   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.539   1.594   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.816   2.846   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.743   7.831   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.800   7.941   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.813   9.766   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   33                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   32                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   31                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   28                                             
CONECT   15   14                                                            
CONECT   16   14   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   16   22   26                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24                                                            
CONECT   26   21   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   14   29   30                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   10                                                            
CONECT   32    6                                                            
CONECT   33    2                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   66    0
END

COMPND    HMDB0253581
HETATM    1  C1  UNL     1       9.741   2.342  -0.732  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.007   0.980  -1.256  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.285   0.701  -1.925  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.080   0.050  -1.105  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.789   0.311  -0.435  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.610   0.051  -1.363  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.355   0.337  -0.614  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.091   1.692  -0.059  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.453  -0.631  -0.440  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.185  -0.442   0.286  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.985  -0.713  -0.608  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.755  -0.506   0.197  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.445   0.805   0.827  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.099  -1.499   0.368  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.357  -1.384   1.160  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.495  -1.681   0.205  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.840  -1.628   0.737  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.838  -2.639   1.943  1.00  0.00           C  
HETATM   19  C19 UNL     1      -4.510  -0.398   1.210  1.00  0.00           C  
HETATM   20  C20 UNL     1      -3.847   0.591   2.036  1.00  0.00           C  
HETATM   21  C21 UNL     1      -4.659   1.749   2.556  1.00  0.00           C  
HETATM   22  C22 UNL     1      -5.342   2.632   1.601  1.00  0.00           C  
HETATM   23  O1  UNL     1      -5.966   3.647   2.412  1.00  0.00           O  
HETATM   24  C23 UNL     1      -5.228   0.112   0.015  1.00  0.00           C  
HETATM   25  C24 UNL     1      -4.949   0.925  -0.925  1.00  0.00           C  
HETATM   26  C25 UNL     1      -5.969   1.238  -2.022  1.00  0.00           C  
HETATM   27  C26 UNL     1      -3.664   1.547  -1.142  1.00  0.00           C  
HETATM   28  O2  UNL     1      -3.482   2.374  -2.103  1.00  0.00           O  
HETATM   29  C27 UNL     1      -6.558  -0.657  -0.176  1.00  0.00           C  
HETATM   30  C28 UNL     1      -6.245  -2.120   0.126  1.00  0.00           C  
HETATM   31  C29 UNL     1      -4.789  -2.367  -0.238  1.00  0.00           C  
HETATM   32  C30 UNL     1      -4.569  -2.100  -1.674  1.00  0.00           C  
HETATM   33  O3  UNL     1      -4.574  -3.749   0.051  1.00  0.00           O  
HETATM   34  H1  UNL     1      10.685   2.960  -0.758  1.00  0.00           H  
HETATM   35  H2  UNL     1       8.928   2.868  -1.279  1.00  0.00           H  
HETATM   36  H3  UNL     1       9.463   2.278   0.358  1.00  0.00           H  
HETATM   37  H4  UNL     1      11.813  -0.078  -1.328  1.00  0.00           H  
HETATM   38  H5  UNL     1      11.921   1.585  -1.937  1.00  0.00           H  
HETATM   39  H6  UNL     1      11.129   0.347  -2.979  1.00  0.00           H  
HETATM   40  H7  UNL     1       9.258  -0.958  -1.484  1.00  0.00           H  
HETATM   41  H8  UNL     1       7.702   1.358  -0.092  1.00  0.00           H  
HETATM   42  H9  UNL     1       7.670  -0.342   0.468  1.00  0.00           H  
HETATM   43  H10 UNL     1       6.679   0.722  -2.235  1.00  0.00           H  
HETATM   44  H11 UNL     1       6.627  -0.986  -1.723  1.00  0.00           H  
HETATM   45  H12 UNL     1       4.179   2.144  -0.516  1.00  0.00           H  
HETATM   46  H13 UNL     1       5.936   2.345  -0.339  1.00  0.00           H  
HETATM   47  H14 UNL     1       4.986   1.711   1.028  1.00  0.00           H  
HETATM   48  H15 UNL     1       4.661  -1.617  -0.855  1.00  0.00           H  
HETATM   49  H16 UNL     1       3.132  -1.234   1.086  1.00  0.00           H  
HETATM   50  H17 UNL     1       3.091   0.521   0.785  1.00  0.00           H  
HETATM   51  H18 UNL     1       1.994  -0.070  -1.516  1.00  0.00           H  
HETATM   52  H19 UNL     1       2.060  -1.776  -0.909  1.00  0.00           H  
HETATM   53  H20 UNL     1       1.273   1.532   0.717  1.00  0.00           H  
HETATM   54  H21 UNL     1      -0.445   1.249   0.348  1.00  0.00           H  
HETATM   55  H22 UNL     1       0.213   0.686   1.914  1.00  0.00           H  
HETATM   56  H23 UNL     1       0.109  -2.458  -0.084  1.00  0.00           H  
HETATM   57  H24 UNL     1      -1.321  -2.277   1.864  1.00  0.00           H  
HETATM   58  H25 UNL     1      -1.428  -0.527   1.782  1.00  0.00           H  
HETATM   59  H26 UNL     1      -2.312  -2.752  -0.120  1.00  0.00           H  
HETATM   60  H27 UNL     1      -2.327  -1.112  -0.756  1.00  0.00           H  
HETATM   61  H28 UNL     1      -4.862  -2.704   2.357  1.00  0.00           H  
HETATM   62  H29 UNL     1      -3.428  -3.600   1.611  1.00  0.00           H  
HETATM   63  H30 UNL     1      -3.225  -2.116   2.704  1.00  0.00           H  
HETATM   64  H31 UNL     1      -5.369  -0.792   1.903  1.00  0.00           H  
HETATM   65  H32 UNL     1      -3.388   0.153   2.981  1.00  0.00           H  
HETATM   66  H33 UNL     1      -2.970   1.064   1.548  1.00  0.00           H  
HETATM   67  H34 UNL     1      -3.896   2.400   3.105  1.00  0.00           H  
HETATM   68  H35 UNL     1      -5.321   1.418   3.405  1.00  0.00           H  
HETATM   69  H36 UNL     1      -6.236   2.180   1.109  1.00  0.00           H  
HETATM   70  H37 UNL     1      -4.672   3.191   0.960  1.00  0.00           H  
HETATM   71  H38 UNL     1      -5.185   4.132   2.820  1.00  0.00           H  
HETATM   72  H39 UNL     1      -6.981   1.361  -1.569  1.00  0.00           H  
HETATM   73  H40 UNL     1      -5.988   0.470  -2.791  1.00  0.00           H  
HETATM   74  H41 UNL     1      -5.707   2.246  -2.405  1.00  0.00           H  
HETATM   75  H42 UNL     1      -2.797   1.367  -0.541  1.00  0.00           H  
HETATM   76  H43 UNL     1      -7.309  -0.233   0.474  1.00  0.00           H  
HETATM   77  H44 UNL     1      -6.868  -0.602  -1.222  1.00  0.00           H  
HETATM   78  H45 UNL     1      -6.477  -2.340   1.169  1.00  0.00           H  
HETATM   79  H46 UNL     1      -6.834  -2.809  -0.505  1.00  0.00           H  
HETATM   80  H47 UNL     1      -5.525  -1.769  -2.196  1.00  0.00           H  
HETATM   81  H48 UNL     1      -4.309  -3.058  -2.213  1.00  0.00           H  
HETATM   82  H49 UNL     1      -3.768  -1.413  -1.911  1.00  0.00           H  
HETATM   83  H50 UNL     1      -4.363  -4.234  -0.781  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    4    4
CONECT    3   37   38   39
CONECT    4    5   40
CONECT    5    6   41   42
CONECT    6    7   43   44
CONECT    7    8    9    9
CONECT    8   45   46   47
CONECT    9   10   48
CONECT   10   11   49   50
CONECT   11   12   51   52
CONECT   12   13   14   14
CONECT   13   53   54   55
CONECT   14   15   56
CONECT   15   16   57   58
CONECT   16   17   59   60
CONECT   17   18   19   31
CONECT   18   61   62   63
CONECT   19   20   24   64
CONECT   20   21   65   66
CONECT   21   22   67   68
CONECT   22   23   69   70
CONECT   23   71
CONECT   24   25   25   29
CONECT   25   26   27
CONECT   26   72   73   74
CONECT   27   28   28   75
CONECT   29   30   76   77
CONECT   30   31   78   79
CONECT   31   32   33
CONECT   32   80   81   82
CONECT   33   83
END

HMDB0253581
     RDKit          3D
Iridal
 83 83  0  0  0  0  0  0  0  0999 V2000
    9.7408    2.3419   -0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0067    0.9803   -1.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2852    0.7009   -1.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0802    0.0495   -1.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7886    0.3110   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6096    0.0508   -1.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3554    0.3365   -0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0908    1.6924   -0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4530   -0.6313   -0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1847   -0.4420    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9849   -0.7126   -0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7549   -0.5057    0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454    0.8045    0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0988   -1.4988    0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3572   -1.3837    1.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954   -1.6813    0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8400   -1.6276    0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8378   -2.6395    1.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5096   -0.3981    1.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8465    0.5906    2.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6590    1.7492    2.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3423    2.6321    1.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9662    3.6467    2.4124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2284    0.1118    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9494    0.9253   -0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9688    1.2383   -2.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6639    1.5469   -1.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4821    2.3741   -2.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5577   -0.6575   -0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2449   -2.1203    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7891   -2.3667   -0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5695   -2.0998   -1.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5741   -3.7487    0.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6848    2.9597   -0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9281    2.8681   -1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4626    2.2780    0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8126   -0.0780   -1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9212    1.5849   -1.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1294    0.3474   -2.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2577   -0.9579   -1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7024    1.3581   -0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6704   -0.3424    0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6786    0.7216   -2.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6271   -0.9859   -1.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1794    2.1441   -0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9357    2.3452   -0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9856    1.7113    1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6609   -1.6166   -0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1324   -1.2344    1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0914    0.5206    0.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943   -0.0702   -1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0597   -1.7759   -0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731    1.5322    0.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4453    1.2494    0.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2134    0.6865    1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1094   -2.4576   -0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3206   -2.2768    1.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281   -0.5266    1.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3120   -2.7523   -0.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3265   -1.1122   -0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8623   -2.7037    2.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4281   -3.6000    1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2248   -2.1156    2.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3695   -0.7921    1.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3878    0.1528    2.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9699    1.0636    1.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8961    2.3995    3.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3211    1.4180    3.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2357    2.1799    1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6716    3.1910    0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1848    4.1323    2.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9806    1.3610   -1.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9884    0.4700   -2.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7070    2.2456   -2.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7969    1.3671   -0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3092   -0.2335    0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8683   -0.6022   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4766   -2.3396    1.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8338   -2.8090   -0.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5246   -1.7695   -2.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3092   -3.0579   -2.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7678   -1.4134   -1.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3629   -4.2340   -0.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 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  1  0
 22 23  1  0
 19 24  1  0
 24 25  2  3
 25 26  1  0
 25 27  1  0
 27 28  2  0
 24 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 17  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 13 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 16 60  1  0
 18 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  0
 21 68  1  0
 22 69  1  0
 22 70  1  0
 23 71  1  0
 26 72  1  0
 26 73  1  0
 26 74  1  0
 27 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  0
 30 79  1  0
 32 80  1  0
 32 81  1  0
 32 82  1  0
 33 83  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₅₀O₃

Average Molecular Weight

458.727

Monoisotopic Molecular Weight

458.37599547

IUPAC Name

2-[4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-(4,8,12-trimethyltrideca-3,7,11-trien-1-yl)cyclohexylidene]propanal

Traditional Name

2-[4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-(4,8,12-trimethyltrideca-3,7,11-trien-1-yl)cyclohexylidene]propanal

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(C)=CCCC(C)=CCCC1(C)C(CCCO)C(CCC1(C)O)=C(C)C=O

InChI Identifier

InChI=1S/C30H50O3/c1-23(2)12-8-13-24(3)14-9-15-25(4)16-10-19-29(6)28(17-11-21-31)27(26(5)22-32)18-20-30(29,7)33/h12,14,16,22,28,31,33H,8-11,13,15,17-21H2,1-7H3

InChI Key

KWHXMASXPBOSRE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Tertiary alcohol
Enal
Cyclic alcohol
Alpha,beta-unsaturated aldehyde
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Aldehyde
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	6.37	ALOGPS
logP	6.63	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	16.86	ChemAxon
pKa (Strongest Basic)	-0.28	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	144.94 m³·mol⁻¹	ChemAxon
Polarizability	57.29 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	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]+	212.591	30932474
DeepCCS	[M-H]-	210.233	30932474
DeepCCS	[M-2H]-	244.394	30932474
DeepCCS	[M+Na]+	219.622	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Iridal	CC(C)=CCCC(C)=CCCC(C)=CCCC1(C)C(CCCO)C(CCC1(C)O)=C(C)C=O	3344.8	Standard polar	33892256
Iridal	CC(C)=CCCC(C)=CCCC(C)=CCCC1(C)C(CCCO)C(CCC1(C)O)=C(C)C=O	3448.1	Standard non polar	33892256
Iridal	CC(C)=CCCC(C)=CCCC(C)=CCCC1(C)C(CCCO)C(CCC1(C)O)=C(C)C=O	3484.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Iridal GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kp-4649800000-317d90ac4497d627f2dc	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iridal GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iridal GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iridal GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iridal GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iridal GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iridal GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iridal GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	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 - Iridal 10V, Positive-QTOF	splash10-0pbc-1114900000-3aa9086c627ddd521862	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iridal 20V, Positive-QTOF	splash10-014i-3219300000-c7c33a9c152bc9892b19	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iridal 40V, Positive-QTOF	splash10-0a4l-9402000000-2b86130fd0b370f317b6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iridal 10V, Negative-QTOF	splash10-0a4i-0000900000-7e6dff58424993ba29e3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iridal 20V, Negative-QTOF	splash10-0a4i-0000900000-0ce4f6bf8108f8def8e8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iridal 40V, Negative-QTOF	splash10-0a6s-5629200000-8e5175e044d6b7585621	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

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Iridal (HMDB0253581)

MOL for HMDB0253581 (Iridal)

3D MOL for HMDB0253581 (Iridal)

3D SDF for HMDB0253581 (Iridal)

3D-SDF for HMDB0253581 (Iridal)

PDB for HMDB0253581 (Iridal)

3D PDB for HMDB0253581 (Iridal)

SMILES for HMDB0253581 (Iridal)

INCHI for HMDB0253581 (Iridal)

Structure for HMDB0253581 (Iridal)

3D Structure for HMDB0253581 (Iridal)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra