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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:52:16 UTC

Update Date

2022-03-07 02:53:29 UTC

HMDB ID

HMDB0032851

Secondary Accession Numbers

HMDB32851

Metabolite Identification

Common Name

Isohelianol

Description

Isohelianol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on Isohelianol.

Structure

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


  Mrv0541 02241211032D          

 31 33  0  0  0  0            999 V2000
   -1.8162   -0.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8162   -1.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1026   -1.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3904   -1.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3904   -0.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1026    0.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3204    0.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3204    0.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3904    1.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1026    0.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0999   -0.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800    0.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0999    1.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300    0.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2450   -0.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9601    0.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6751   -0.3278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5313   -1.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2464   -1.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5313   -2.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1026   -0.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4070   -0.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4070    1.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0999    1.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3849    2.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8150    2.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5300    1.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2450    2.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9600    1.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6751    2.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9600    1.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END

HMDB0032851
     RDKit          3D
Isohelianol
 83 85  0  0  0  0  0  0  0  0999 V2000
    8.2924   -1.0607   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0849   -1.2461   -0.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2333    0.3513    1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 80  1  0
 31 81  1  0
 31 82  1  0
 31 83  1  0
M  END


  Mrv0541 02241211032D          

 31 33  0  0  0  0            999 V2000
   -1.8162   -0.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8162   -1.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032851

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC=C(C)C)C1CCC2(C)C3CCC(C(CCCO)C3(C)CCC12C)=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H52O/c1-21(2)11-9-12-23(5)25-16-17-30(8)27-15-14-24(22(3)4)26(13-10-20-31)28(27,6)18-19-29(25,30)7/h11,23,25-27,31H,9-10,12-20H2,1-8H3

> <INCHI_KEY>
PDGUDHUKTNJAMM-UHFFFAOYSA-N

> <FORMULA>
C30H52O

> <MOLECULAR_WEIGHT>
428.7333

> <EXACT_MASS>
428.401816286

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
55.479015375998884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[3a,5a,9b-trimethyl-3-(6-methylhept-5-en-2-yl)-7-(propan-2-ylidene)-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl]propan-1-ol

> <ALOGPS_LOGP>
8.11

> <JCHEM_LOGP>
8.109052419

> <ALOGPS_LOGS>
-6.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.855571819964723

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9871728859474302

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
136.886

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.19e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[3a,5a,9b-trimethyl-3-(6-methylhept-5-en-2-yl)-7-(propan-2-ylidene)-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propan-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0032851
     RDKit          3D
Isohelianol
 83 85  0  0  0  0  0  0  0  0999 V2000
    8.2924   -1.0607   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0849   -1.2461   -0.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9960   -2.2938   -1.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0292   -0.4556   -0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8185   -0.5691   -1.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5368   -1.0074   -0.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060   -0.2339    0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9418   -0.4446    1.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5955   -0.4071    0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333    0.3513    1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9303    1.6739    1.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0265    1.4660    0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4702    2.6043   -0.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4228    1.5824    0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8824    1.5672    1.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4710    0.3015    2.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3061   -0.3860    1.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5706   -1.6304    1.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9540   -2.1855    2.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3586   -2.6401    0.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6862    0.5964    0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8146    0.0386   -0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5113    0.8092   -1.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1487    2.1056   -1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7474    2.8084   -2.0502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3666    0.8234   -0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6280    1.6783   -1.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8205   -0.4928   -0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5957   -0.9340   -0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5268    0.1208   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8508    0.1270   -1.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9692   -1.0278    0.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8300   -0.1238   -0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9802   -1.9038   -0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9765   -2.8513   -1.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8361   -1.8944   -3.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2187   -3.0430   -1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1247    0.3318    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0069   -1.2706   -2.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6091    0.4080   -2.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8307   -2.0840   -0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566   -1.3162   -1.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1935    0.9000   -0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4835    0.4529    1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4546   -0.8484    2.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7533   -1.1820    1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599   -1.4928    0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4027   -0.2224    2.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0718    0.3817    2.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9267    2.0667    0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6484    2.4708    2.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4684    3.0407   -0.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    3.4960   -0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6729    2.3113   -1.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6751    2.6695    0.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1099    1.8388    2.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6729    2.3667    2.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7949   -0.3523    2.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2510    0.5800    3.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2569   -1.5158    3.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8597   -2.3021    2.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3509   -3.2051    2.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4355   -2.4233    0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8375   -3.0203   -0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4239   -3.6125    1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9779    1.5653    0.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6388   -0.1913    0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5767   -1.0072   -0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9503    1.0059   -2.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4724    0.2110   -1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0056    1.8431   -0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4345    2.6257   -0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6436    2.4977   -2.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6472    2.2282   -1.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4179    2.4042   -1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7480    1.0515   -2.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5754   -1.2911   -0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5761   -0.4379   -1.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1790   -1.8214   -0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -1.2903    0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7741    0.5950   -2.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082    0.6263   -2.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925   -0.9046   -2.1954 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  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 21 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30  9  1  0
 30 12  1  0
 26 14  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 13 52  1  0
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 13 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 19 60  1  0
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 19 62  1  0
 20 63  1  0
 20 64  1  0
 20 65  1  0
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 22 67  1  0
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 23 70  1  0
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 25 73  1  0
 27 74  1  0
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 27 76  1  0
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 28 78  1  0
 29 79  1  0
 29 80  1  0
 31 81  1  0
 31 82  1  0
 31 83  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -3.390  -0.615   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.390  -2.155   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.058  -2.925   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.729  -2.155   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.729  -0.615   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.058   0.153   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.598   0.153   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.598   1.685   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.729   2.450   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.058   1.685   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.053  -0.319   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.949   0.920   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.053   2.155   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.723   0.155   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.057  -0.615   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.392   0.158   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -8.727  -0.612   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.725  -2.925   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.060  -2.155   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.725  -4.465   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.058  -1.387   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.760  -1.379   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.760   3.217   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.053   3.695   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.718   4.465   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.388   4.465   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.723   3.695   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.057   4.465   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.392   3.695   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.727   4.465   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.392   2.155   0.000  0.00  0.00           C+0
CONECT    1    2    6   14                                                  
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    1    5   10   21                                             
CONECT    7    5    8   11   22                                             
CONECT    8    7    9   13   23                                             
CONECT    9    8   10                                                       
CONECT   10    6    9                                                       
CONECT   11    7   12                                                       
CONECT   12   11   13                                                       
CONECT   13    8   12   24                                                  
CONECT   14    1   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18    2   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21    6                                                            
CONECT   22    7                                                            
CONECT   23    8                                                            
CONECT   24   13   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0032851
HETATM    1  C1  UNL     1       8.292  -1.061  -0.101  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.085  -1.246  -0.935  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.996  -2.294  -1.980  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.029  -0.456  -0.748  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.819  -0.569  -1.515  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.537  -1.007  -0.924  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.006  -0.234   0.245  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.942  -0.445   1.397  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.596  -0.407   0.610  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.233   0.351   1.905  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.930   1.674   1.373  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.026   1.466   0.188  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.470   2.604  -0.755  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.423   1.582   0.491  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.882   1.567   1.899  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.471   0.301   2.424  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.306  -0.386   1.368  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.571  -1.630   1.559  1.00  0.00           C  
HETATM   19  C19 UNL     1      -2.954  -2.186   2.874  1.00  0.00           C  
HETATM   20  C20 UNL     1      -4.359  -2.640   0.835  1.00  0.00           C  
HETATM   21  C21 UNL     1      -3.686   0.596   0.276  1.00  0.00           C  
HETATM   22  C22 UNL     1      -4.815   0.039  -0.463  1.00  0.00           C  
HETATM   23  C23 UNL     1      -5.511   0.809  -1.536  1.00  0.00           C  
HETATM   24  C24 UNL     1      -6.149   2.106  -1.038  1.00  0.00           C  
HETATM   25  O1  UNL     1      -6.747   2.808  -2.050  1.00  0.00           O  
HETATM   26  C25 UNL     1      -2.367   0.823  -0.447  1.00  0.00           C  
HETATM   27  C26 UNL     1      -2.628   1.678  -1.673  1.00  0.00           C  
HETATM   28  C27 UNL     1      -1.821  -0.493  -0.894  1.00  0.00           C  
HETATM   29  C28 UNL     1      -0.596  -0.934  -0.198  1.00  0.00           C  
HETATM   30  C29 UNL     1       0.527   0.121  -0.288  1.00  0.00           C  
HETATM   31  C30 UNL     1       0.851   0.127  -1.757  1.00  0.00           C  
HETATM   32  H1  UNL     1       7.969  -1.028   0.949  1.00  0.00           H  
HETATM   33  H2  UNL     1       8.830  -0.124  -0.417  1.00  0.00           H  
HETATM   34  H3  UNL     1       8.980  -1.904  -0.267  1.00  0.00           H  
HETATM   35  H4  UNL     1       7.977  -2.851  -1.970  1.00  0.00           H  
HETATM   36  H5  UNL     1       6.836  -1.894  -3.003  1.00  0.00           H  
HETATM   37  H6  UNL     1       6.219  -3.043  -1.717  1.00  0.00           H  
HETATM   38  H7  UNL     1       6.125   0.332   0.024  1.00  0.00           H  
HETATM   39  H8  UNL     1       5.007  -1.271  -2.398  1.00  0.00           H  
HETATM   40  H9  UNL     1       4.609   0.408  -2.059  1.00  0.00           H  
HETATM   41  H10 UNL     1       3.831  -2.084  -0.496  1.00  0.00           H  
HETATM   42  H11 UNL     1       2.857  -1.316  -1.698  1.00  0.00           H  
HETATM   43  H12 UNL     1       3.193   0.900  -0.006  1.00  0.00           H  
HETATM   44  H13 UNL     1       4.483   0.453   1.742  1.00  0.00           H  
HETATM   45  H14 UNL     1       3.455  -0.848   2.325  1.00  0.00           H  
HETATM   46  H15 UNL     1       4.753  -1.182   1.099  1.00  0.00           H  
HETATM   47  H16 UNL     1       1.460  -1.493   0.880  1.00  0.00           H  
HETATM   48  H17 UNL     1       0.403  -0.222   2.343  1.00  0.00           H  
HETATM   49  H18 UNL     1       2.072   0.382   2.628  1.00  0.00           H  
HETATM   50  H19 UNL     1       1.927   2.067   0.984  1.00  0.00           H  
HETATM   51  H20 UNL     1       0.648   2.471   2.068  1.00  0.00           H  
HETATM   52  H21 UNL     1       1.468   3.041  -0.408  1.00  0.00           H  
HETATM   53  H22 UNL     1      -0.191   3.496  -0.613  1.00  0.00           H  
HETATM   54  H23 UNL     1       0.673   2.311  -1.769  1.00  0.00           H  
HETATM   55  H24 UNL     1      -1.675   2.669   0.182  1.00  0.00           H  
HETATM   56  H25 UNL     1      -1.110   1.839   2.645  1.00  0.00           H  
HETATM   57  H26 UNL     1      -2.673   2.367   2.106  1.00  0.00           H  
HETATM   58  H27 UNL     1      -1.795  -0.352   2.961  1.00  0.00           H  
HETATM   59  H28 UNL     1      -3.251   0.580   3.207  1.00  0.00           H  
HETATM   60  H29 UNL     1      -3.257  -1.516   3.689  1.00  0.00           H  
HETATM   61  H30 UNL     1      -1.860  -2.302   2.728  1.00  0.00           H  
HETATM   62  H31 UNL     1      -3.351  -3.205   2.964  1.00  0.00           H  
HETATM   63  H32 UNL     1      -5.435  -2.423   0.711  1.00  0.00           H  
HETATM   64  H33 UNL     1      -3.838  -3.020  -0.044  1.00  0.00           H  
HETATM   65  H34 UNL     1      -4.424  -3.613   1.487  1.00  0.00           H  
HETATM   66  H35 UNL     1      -3.978   1.565   0.776  1.00  0.00           H  
HETATM   67  H36 UNL     1      -5.639  -0.191   0.286  1.00  0.00           H  
HETATM   68  H37 UNL     1      -4.577  -1.007  -0.882  1.00  0.00           H  
HETATM   69  H38 UNL     1      -4.950   1.006  -2.431  1.00  0.00           H  
HETATM   70  H39 UNL     1      -6.472   0.211  -1.839  1.00  0.00           H  
HETATM   71  H40 UNL     1      -7.006   1.843  -0.327  1.00  0.00           H  
HETATM   72  H41 UNL     1      -5.435   2.626  -0.416  1.00  0.00           H  
HETATM   73  H42 UNL     1      -7.644   2.498  -2.267  1.00  0.00           H  
HETATM   74  H43 UNL     1      -1.647   2.228  -1.948  1.00  0.00           H  
HETATM   75  H44 UNL     1      -3.418   2.404  -1.587  1.00  0.00           H  
HETATM   76  H45 UNL     1      -2.748   1.051  -2.559  1.00  0.00           H  
HETATM   77  H46 UNL     1      -2.575  -1.291  -0.850  1.00  0.00           H  
HETATM   78  H47 UNL     1      -1.576  -0.438  -2.000  1.00  0.00           H  
HETATM   79  H48 UNL     1      -0.179  -1.821  -0.761  1.00  0.00           H  
HETATM   80  H49 UNL     1      -0.701  -1.290   0.838  1.00  0.00           H  
HETATM   81  H50 UNL     1       1.774   0.595  -2.053  1.00  0.00           H  
HETATM   82  H51 UNL     1       0.008   0.626  -2.336  1.00  0.00           H  
HETATM   83  H52 UNL     1       0.793  -0.905  -2.195  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    4    4
CONECT    3   35   36   37
CONECT    4    5   38
CONECT    5    6   39   40
CONECT    6    7   41   42
CONECT    7    8    9   43
CONECT    8   44   45   46
CONECT    9   10   30   47
CONECT   10   11   48   49
CONECT   11   12   50   51
CONECT   12   13   14   30
CONECT   13   52   53   54
CONECT   14   15   26   55
CONECT   15   16   56   57
CONECT   16   17   58   59
CONECT   17   18   18   21
CONECT   18   19   20
CONECT   19   60   61   62
CONECT   20   63   64   65
CONECT   21   22   26   66
CONECT   22   23   67   68
CONECT   23   24   69   70
CONECT   24   25   71   72
CONECT   25   73
CONECT   26   27   28
CONECT   27   74   75   76
CONECT   28   29   77   78
CONECT   29   30   79   80
CONECT   30   31
CONECT   31   81   82   83
END

HMDB0032851
     RDKit          3D
Isohelianol
 83 85  0  0  0  0  0  0  0  0999 V2000
    8.2924   -1.0607   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0849   -1.2461   -0.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9960   -2.2938   -1.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0292   -0.4556   -0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8185   -0.5691   -1.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5368   -1.0074   -0.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060   -0.2339    0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9418   -0.4446    1.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5955   -0.4071    0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333    0.3513    1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9303    1.6739    1.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0265    1.4660    0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4702    2.6043   -0.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4228    1.5824    0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8824    1.5672    1.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4710    0.3015    2.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3061   -0.3860    1.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5706   -1.6304    1.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9540   -2.1855    2.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3586   -2.6401    0.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6862    0.5964    0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8146    0.0386   -0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5113    0.8092   -1.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1487    2.1056   -1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7474    2.8084   -2.0502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3666    0.8234   -0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6280    1.6783   -1.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8205   -0.4928   -0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5957   -0.9340   -0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5268    0.1208   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8508    0.1270   -1.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9692   -1.0278    0.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8300   -0.1238   -0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9802   -1.9038   -0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9765   -2.8513   -1.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8361   -1.8944   -3.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2187   -3.0430   -1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1247    0.3318    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0069   -1.2706   -2.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6091    0.4080   -2.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8307   -2.0840   -0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566   -1.3162   -1.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1935    0.9000   -0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4835    0.4529    1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4546   -0.8484    2.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7533   -1.1820    1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599   -1.4928    0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4027   -0.2224    2.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0718    0.3817    2.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9267    2.0667    0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6484    2.4708    2.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4684    3.0407   -0.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    3.4960   -0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6729    2.3113   -1.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6751    2.6695    0.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1099    1.8388    2.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6729    2.3667    2.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7949   -0.3523    2.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2510    0.5800    3.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2569   -1.5158    3.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8597   -2.3021    2.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3509   -3.2051    2.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4355   -2.4233    0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8375   -3.0203   -0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4239   -3.6125    1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9779    1.5653    0.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6388   -0.1913    0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5767   -1.0072   -0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9503    1.0059   -2.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4724    0.2110   -1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0056    1.8431   -0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4345    2.6257   -0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6436    2.4977   -2.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6472    2.2282   -1.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4179    2.4042   -1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7480    1.0515   -2.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5754   -1.2911   -0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5761   -0.4379   -1.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1790   -1.8214   -0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -1.2903    0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7741    0.5950   -2.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082    0.6263   -2.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925   -0.9046   -2.1954 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  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 21 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30  9  1  0
 30 12  1  0
 26 14  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 13 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 19 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 22 67  1  0
 22 68  1  0
 23 69  1  0
 23 70  1  0
 24 71  1  0
 24 72  1  0
 25 73  1  0
 27 74  1  0
 27 75  1  0
 27 76  1  0
 28 77  1  0
 28 78  1  0
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 29 80  1  0
 31 81  1  0
 31 82  1  0
 31 83  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
19(10->9)-abeo-3,4-secoeupha-4,24-dien-3-ol	HMDB

Chemical Formula

C₃₀H₅₂O

Average Molecular Weight

428.7333

Monoisotopic Molecular Weight

428.401816286

IUPAC Name

3-[3a,5a,9b-trimethyl-3-(6-methylhept-5-en-2-yl)-7-(propan-2-ylidene)-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl]propan-1-ol

Traditional Name

3-[3a,5a,9b-trimethyl-3-(6-methylhept-5-en-2-yl)-7-(propan-2-ylidene)-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propan-1-ol

CAS Registry Number

203570-12-1

SMILES

CC(CCC=C(C)C)C1CCC2(C)C3CCC(C(CCCO)C3(C)CCC12C)=C(C)C

InChI Identifier

InChI=1S/C30H52O/c1-21(2)11-9-12-23(5)25-16-17-30(8)27-15-14-24(22(3)4)26(13-10-20-31)28(27,6)18-19-29(25,30)7/h11,23,25-27,31H,9-10,12-20H2,1-8H3

InChI Key

PDGUDHUKTNJAMM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0032851)

Fats and oils (FooDB: FOOD00864)

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	2.6e-06 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00022 g/L	ALOGPS
logP	8.11	ALOGPS
logP	8.11	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	16.86	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	136.89 m³·mol⁻¹	ChemAxon
Polarizability	55.48 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	201.116	31661259
DarkChem	[M-H]-	194.639	31661259
DeepCCS	[M-2H]-	244.736	30932474
DeepCCS	[M+Na]+	220.027	30932474
AllCCS	[M+H]+	213.8	32859911
AllCCS	[M+H-H2O]+	212.0	32859911
AllCCS	[M+NH4]+	215.5	32859911
AllCCS	[M+Na]+	216.0	32859911
AllCCS	[M-H]-	216.6	32859911
AllCCS	[M+Na-2H]-	218.8	32859911
AllCCS	[M+HCOO]-	221.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isohelianol	CC(CCC=C(C)C)C1CCC2(C)C3CCC(C(CCCO)C3(C)CCC12C)=C(C)C	2730.2	Standard polar	33892256
Isohelianol	CC(CCC=C(C)C)C1CCC2(C)C3CCC(C(CCCO)C3(C)CCC12C)=C(C)C	3204.8	Standard non polar	33892256
Isohelianol	CC(CCC=C(C)C)C1CCC2(C)C3CCC(C(CCCO)C3(C)CCC12C)=C(C)C	3239.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isohelianol,1TMS,isomer #1	CC(C)=CCCC(C)C1CCC2(C)C3CCC(=C(C)C)C(CCCO[Si](C)(C)C)C3(C)CCC12C	3341.5	Semi standard non polar	33892256
Isohelianol,1TBDMS,isomer #1	CC(C)=CCCC(C)C1CCC2(C)C3CCC(=C(C)C)C(CCCO[Si](C)(C)C(C)(C)C)C3(C)CCC12C	3563.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Isohelianol GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-3219500000-eb6b8f4058ebe2ac3a5e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isohelianol GC-MS (1 TMS) - 70eV, Positive	splash10-00ri-5123900000-a77a74c7b495a8732b49	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isohelianol 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 - Isohelianol 10V, Positive-QTOF	splash10-01t9-0005900000-318b5ffba54b0a2e9a92	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isohelianol 20V, Positive-QTOF	splash10-03xu-2119300000-dd10d1c3644d404079d7	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isohelianol 40V, Positive-QTOF	splash10-1000-4359100000-98c14a9150b1a87dd52c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isohelianol 10V, Negative-QTOF	splash10-004i-0001900000-77f45f8962ec44ee0efd	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isohelianol 20V, Negative-QTOF	splash10-004i-1005900000-ce8c29c5838651aa727e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isohelianol 40V, Negative-QTOF	splash10-0006-4009300000-a7b65202f48c364827de	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isohelianol 10V, Positive-QTOF	splash10-0a5m-9106100000-8de69b2c5731a72ea85a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isohelianol 20V, Positive-QTOF	splash10-0aou-9122000000-5c138f3680bb1af96d31	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isohelianol 40V, Positive-QTOF	splash10-0aou-9341000000-3cc6ab32a2d38dc74872	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isohelianol 10V, Negative-QTOF	splash10-004i-0000900000-ed006f256d0151ef0614	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isohelianol 20V, Negative-QTOF	splash10-004i-0000900000-dd6cc0e3ee21de0b500a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isohelianol 40V, Negative-QTOF	splash10-004j-3009700000-e14a6ea4bc0d23c24683	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021562

KNApSAcK ID

C00045327

Chemspider ID

35013507

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73745846

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1832101

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Isohelianol (HMDB0032851)

MOL for HMDB0032851 (Isohelianol)

3D MOL for HMDB0032851 (Isohelianol)

3D SDF for HMDB0032851 (Isohelianol)

3D-SDF for HMDB0032851 (Isohelianol)

PDB for HMDB0032851 (Isohelianol)

3D PDB for HMDB0032851 (Isohelianol)

SMILES for HMDB0032851 (Isohelianol)

INCHI for HMDB0032851 (Isohelianol)

Structure for HMDB0032851 (Isohelianol)

3D Structure for HMDB0032851 (Isohelianol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra