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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:29:53 UTC

Update Date

2022-03-07 02:54:31 UTC

HMDB ID

HMDB0035495

Secondary Accession Numbers

HMDB35495

Metabolite Identification

Common Name

Triptohypol F

Description

Triptohypol F 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 Triptohypol F.

Structure

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


  Mrv0541 02241211432D          

 33 37  0  0  0  0            999 V2000
   -2.4986   -0.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4986   -1.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7821   -2.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0670   -1.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0670   -0.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7821   -0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3506   -2.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3644   -1.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3644   -0.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3506   -0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0768   -0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2042    1.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0670    0.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137   -2.0489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0861    2.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2137    0.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0670    0.8361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7795    0.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  0  0  0  0
 32 33  1  0  0  0  0
M  END

HMDB0035495
     RDKit          3D
Triptohypol F
 85 89  0  0  0  0  0  0  0  0999 V2000
    0.7329   -3.1846   -2.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4508   -1.8771   -1.9771 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0410    0.4473    1.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3020    1.1199    0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1071    2.3440    0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9722    1.5933    1.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541    2.1645    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2252    0.8049   -2.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4464    0.4125   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 85  1  0
M  END


  Mrv0541 02241211432D          

 33 37  0  0  0  0            999 V2000
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  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 27  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035495

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1C=C2C3CC(C)(C)CCC3(C)CCC2(C)C2(C)CCC3C(C)(C)C(O)CCC3(C)C12

> <INCHI_IDENTIFIER>
InChI=1S/C31H52O2/c1-26(2)14-15-28(5)16-17-30(7)20(21(28)19-26)18-22(33-9)25-29(6)12-11-24(32)27(3,4)23(29)10-13-31(25,30)8/h18,21-25,32H,10-17,19H2,1-9H3

> <INCHI_KEY>
VKGXBRHZFJRMOC-UHFFFAOYSA-N

> <FORMULA>
C31H52O2

> <MOLECULAR_WEIGHT>
456.7434

> <EXACT_MASS>
456.396730908

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
56.89214802869681

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-methoxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol

> <ALOGPS_LOGP>
6.70

> <JCHEM_LOGP>
6.893410001000001

> <ALOGPS_LOGS>
-6.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.489432411878113

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8349131130904842

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
138.09699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.71e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-methoxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0035495
     RDKit          3D
Triptohypol F
 85 89  0  0  0  0  0  0  0  0999 V2000
    0.7329   -3.1846   -2.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4508   -1.8771   -1.9771 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3185   -1.5861   -0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1538   -1.3178   -0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5702   -0.0847   -0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0416    0.1797   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7655   -1.1457   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2163   -0.8695    0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8612   -2.2369    0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9175   -0.2750   -0.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3778   -0.0670    1.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0410    0.4473    1.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3020    1.1199    0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1071    2.3440    0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9722    1.5933    1.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541    2.1645    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.1265   -0.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3078    1.6122   -2.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269    0.8677   -0.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2252    0.8049   -2.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4918    1.9446   -0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9818    1.8080   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4464    0.4125   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7871    0.3399    0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8258    1.0337    1.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7039    1.1948   -0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3709   -1.0310    0.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1834   -1.1560    1.6403 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4432   -2.1676    0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0820   -1.9322   -0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4650   -0.6059    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5207   -0.7833    1.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0737   -0.4205   -0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7923   -3.1773   -3.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6385   -3.6184   -1.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1714   -3.8436   -2.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5237   -2.4766   -0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7550   -2.1988   -0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4961    0.5920   -1.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3131   -1.7073    0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7509   -1.6979   -0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2601   -2.8192    1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0147   -2.7951   -0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8646   -2.1101    1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2516    0.7461   -0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2474   -0.2433   -1.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8626   -0.8225   -1.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1441    0.7017    1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7643   -0.7018    2.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4404   -0.3988    2.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1479    1.1981    2.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5933    3.2911    0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0774    2.3941    1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2829    2.3523   -0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0853    2.4255    2.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4446    0.7877    1.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8657    2.9310   -0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3880    2.7694    0.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7218    2.4340   -2.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5693    0.7878   -2.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3028    2.0922   -1.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8964    1.6799   -2.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7906   -0.0862   -2.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    0.8610   -3.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403    2.9588   -0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3437    1.8056    0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4571    2.4221    0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3406    2.3270   -1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7398    0.0955   -1.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4286    1.9936    1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3840    0.4133    2.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8373    1.3684    2.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5965    2.2602   -0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    1.0917   -1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7704    0.9311   -0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1226   -1.1608   -0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0319   -0.6792    1.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8821   -3.0083   -0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3231   -2.6913    1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4696   -2.8095    0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -1.9289   -1.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5041   -1.0013    2.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9425   -1.7524    1.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9179   -0.0472    2.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4797   -0.1879    0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33  3  1  0
 17  5  1  0
 33 19  1  0
 13  6  1  0
 31 23  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  4 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  9 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 14 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 18 59  1  0
 18 60  1  0
 18 61  1  0
 20 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 22 68  1  0
 23 69  1  0
 25 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  0
 26 74  1  0
 26 75  1  0
 27 76  1  0
 28 77  1  0
 29 78  1  0
 29 79  1  0
 30 80  1  0
 30 81  1  0
 32 82  1  0
 32 83  1  0
 32 84  1  0
 33 85  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      -4.664  -1.507   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.664  -3.052   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.327  -3.825   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.992  -3.052   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.992  -1.507   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.327  -0.739   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.654  -3.825   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.680  -3.052   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.680  -1.507   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.654  -0.739   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.010  -0.739   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.010   0.801   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.680   1.561   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.654   0.801   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.339  -1.507   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.664  -0.739   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.664   0.801   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.339   1.561   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.981   1.561   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.981   3.083   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.664   3.832   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.339   3.083   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.102  -5.167   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.554  -5.167   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.680   0.041   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.010  -2.284   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.992   0.041   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.999  -3.825   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.894   5.167   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.434   5.167   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.999   0.041   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.992   1.561   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -3.322   0.783   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   28                                                  
CONECT    3    2    4   23   24                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   27                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   25                                             
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   26                                             
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   10   13   32                                                  
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   31                                             
CONECT   18   12   17   22                                                  
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   29   30                                             
CONECT   22   18   21                                                       
CONECT   23    3                                                            
CONECT   24    3                                                            
CONECT   25    9                                                            
CONECT   26   11                                                            
CONECT   27    5                                                            
CONECT   28    2                                                            
CONECT   29   21                                                            
CONECT   30   21                                                            
CONECT   31   17                                                            
CONECT   32   14   33                                                       
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

COMPND    HMDB0035495
HETATM    1  C1  UNL     1       0.733  -3.185  -2.322  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.451  -1.877  -1.977  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.318  -1.586  -0.665  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.154  -1.318  -0.447  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.570  -0.085  -0.502  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.042   0.180  -0.281  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.766  -1.146  -0.030  1.00  0.00           C  
HETATM    8  C7  UNL     1      -5.216  -0.869   0.289  1.00  0.00           C  
HETATM    9  C8  UNL     1      -5.861  -2.237   0.538  1.00  0.00           C  
HETATM   10  C9  UNL     1      -5.918  -0.275  -0.908  1.00  0.00           C  
HETATM   11  C10 UNL     1      -5.378  -0.067   1.552  1.00  0.00           C  
HETATM   12  C11 UNL     1      -4.041   0.447   1.992  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.302   1.120   0.853  1.00  0.00           C  
HETATM   14  C13 UNL     1      -4.107   2.344   0.481  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.972   1.593   1.379  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.154   2.165   0.211  1.00  0.00           C  
HETATM   17  C16 UNL     1      -0.750   1.127  -0.782  1.00  0.00           C  
HETATM   18  C17 UNL     1      -1.308   1.612  -2.142  1.00  0.00           C  
HETATM   19  C18 UNL     1       0.727   0.868  -0.883  1.00  0.00           C  
HETATM   20  C19 UNL     1       1.225   0.805  -2.305  1.00  0.00           C  
HETATM   21  C20 UNL     1       1.492   1.945  -0.137  1.00  0.00           C  
HETATM   22  C21 UNL     1       2.982   1.808  -0.330  1.00  0.00           C  
HETATM   23  C22 UNL     1       3.446   0.412  -0.201  1.00  0.00           C  
HETATM   24  C23 UNL     1       4.787   0.340   0.518  1.00  0.00           C  
HETATM   25  C24 UNL     1       4.826   1.034   1.835  1.00  0.00           C  
HETATM   26  C25 UNL     1       5.704   1.195  -0.401  1.00  0.00           C  
HETATM   27  C26 UNL     1       5.371  -1.031   0.484  1.00  0.00           C  
HETATM   28  O2  UNL     1       6.183  -1.156   1.640  1.00  0.00           O  
HETATM   29  C27 UNL     1       4.443  -2.168   0.445  1.00  0.00           C  
HETATM   30  C28 UNL     1       3.082  -1.932  -0.166  1.00  0.00           C  
HETATM   31  C29 UNL     1       2.465  -0.606   0.283  1.00  0.00           C  
HETATM   32  C30 UNL     1       2.521  -0.783   1.818  1.00  0.00           C  
HETATM   33  C31 UNL     1       1.074  -0.420  -0.109  1.00  0.00           C  
HETATM   34  H1  UNL     1       0.792  -3.177  -3.455  1.00  0.00           H  
HETATM   35  H2  UNL     1       1.638  -3.618  -1.918  1.00  0.00           H  
HETATM   36  H3  UNL     1      -0.171  -3.844  -2.140  1.00  0.00           H  
HETATM   37  H4  UNL     1       0.524  -2.477  -0.047  1.00  0.00           H  
HETATM   38  H5  UNL     1      -1.755  -2.199  -0.269  1.00  0.00           H  
HETATM   39  H6  UNL     1      -3.496   0.592  -1.206  1.00  0.00           H  
HETATM   40  H7  UNL     1      -3.313  -1.707   0.826  1.00  0.00           H  
HETATM   41  H8  UNL     1      -3.751  -1.698  -0.985  1.00  0.00           H  
HETATM   42  H9  UNL     1      -5.260  -2.819   1.274  1.00  0.00           H  
HETATM   43  H10 UNL     1      -6.015  -2.795  -0.399  1.00  0.00           H  
HETATM   44  H11 UNL     1      -6.865  -2.110   1.011  1.00  0.00           H  
HETATM   45  H12 UNL     1      -6.252   0.746  -0.622  1.00  0.00           H  
HETATM   46  H13 UNL     1      -5.247  -0.243  -1.814  1.00  0.00           H  
HETATM   47  H14 UNL     1      -6.863  -0.823  -1.147  1.00  0.00           H  
HETATM   48  H15 UNL     1      -6.144   0.702   1.396  1.00  0.00           H  
HETATM   49  H16 UNL     1      -5.764  -0.702   2.403  1.00  0.00           H  
HETATM   50  H17 UNL     1      -3.440  -0.399   2.364  1.00  0.00           H  
HETATM   51  H18 UNL     1      -4.148   1.198   2.800  1.00  0.00           H  
HETATM   52  H19 UNL     1      -3.593   3.291   0.741  1.00  0.00           H  
HETATM   53  H20 UNL     1      -5.077   2.394   1.023  1.00  0.00           H  
HETATM   54  H21 UNL     1      -4.283   2.352  -0.609  1.00  0.00           H  
HETATM   55  H22 UNL     1      -2.085   2.426   2.110  1.00  0.00           H  
HETATM   56  H23 UNL     1      -1.445   0.788   1.896  1.00  0.00           H  
HETATM   57  H24 UNL     1      -1.866   2.931  -0.231  1.00  0.00           H  
HETATM   58  H25 UNL     1      -0.388   2.769   0.668  1.00  0.00           H  
HETATM   59  H26 UNL     1      -0.722   2.434  -2.555  1.00  0.00           H  
HETATM   60  H27 UNL     1      -1.569   0.788  -2.799  1.00  0.00           H  
HETATM   61  H28 UNL     1      -2.303   2.092  -1.894  1.00  0.00           H  
HETATM   62  H29 UNL     1       1.896   1.680  -2.543  1.00  0.00           H  
HETATM   63  H30 UNL     1       1.791  -0.086  -2.572  1.00  0.00           H  
HETATM   64  H31 UNL     1       0.429   0.861  -3.077  1.00  0.00           H  
HETATM   65  H32 UNL     1       1.240   2.959  -0.501  1.00  0.00           H  
HETATM   66  H33 UNL     1       1.344   1.806   0.962  1.00  0.00           H  
HETATM   67  H34 UNL     1       3.457   2.422   0.492  1.00  0.00           H  
HETATM   68  H35 UNL     1       3.341   2.327  -1.265  1.00  0.00           H  
HETATM   69  H36 UNL     1       3.740   0.095  -1.254  1.00  0.00           H  
HETATM   70  H37 UNL     1       5.429   1.994   1.837  1.00  0.00           H  
HETATM   71  H38 UNL     1       5.384   0.413   2.599  1.00  0.00           H  
HETATM   72  H39 UNL     1       3.837   1.368   2.217  1.00  0.00           H  
HETATM   73  H40 UNL     1       5.597   2.260  -0.104  1.00  0.00           H  
HETATM   74  H41 UNL     1       5.414   1.092  -1.446  1.00  0.00           H  
HETATM   75  H42 UNL     1       6.770   0.931  -0.196  1.00  0.00           H  
HETATM   76  H43 UNL     1       6.123  -1.161  -0.354  1.00  0.00           H  
HETATM   77  H44 UNL     1       7.032  -0.679   1.531  1.00  0.00           H  
HETATM   78  H45 UNL     1       4.882  -3.008  -0.182  1.00  0.00           H  
HETATM   79  H46 UNL     1       4.323  -2.691   1.443  1.00  0.00           H  
HETATM   80  H47 UNL     1       2.470  -2.809   0.175  1.00  0.00           H  
HETATM   81  H48 UNL     1       3.228  -1.929  -1.267  1.00  0.00           H  
HETATM   82  H49 UNL     1       3.504  -1.001   2.198  1.00  0.00           H  
HETATM   83  H50 UNL     1       1.943  -1.752   1.960  1.00  0.00           H  
HETATM   84  H51 UNL     1       1.918  -0.047   2.348  1.00  0.00           H  
HETATM   85  H52 UNL     1       0.480  -0.188   0.846  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3
CONECT    3    4   33   37
CONECT    4    5    5   38
CONECT    5    6   17
CONECT    6    7   13   39
CONECT    7    8   40   41
CONECT    8    9   10   11
CONECT    9   42   43   44
CONECT   10   45   46   47
CONECT   11   12   48   49
CONECT   12   13   50   51
CONECT   13   14   15
CONECT   14   52   53   54
CONECT   15   16   55   56
CONECT   16   17   57   58
CONECT   17   18   19
CONECT   18   59   60   61
CONECT   19   20   21   33
CONECT   20   62   63   64
CONECT   21   22   65   66
CONECT   22   23   67   68
CONECT   23   24   31   69
CONECT   24   25   26   27
CONECT   25   70   71   72
CONECT   26   73   74   75
CONECT   27   28   29   76
CONECT   28   77
CONECT   29   30   78   79
CONECT   30   31   80   81
CONECT   31   32   33
CONECT   32   82   83   84
CONECT   33   85
END

HMDB0035495
     RDKit          3D
Triptohypol F
 85 89  0  0  0  0  0  0  0  0999 V2000
    0.7329   -3.1846   -2.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4508   -1.8771   -1.9771 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3185   -1.5861   -0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1538   -1.3178   -0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5702   -0.0847   -0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0416    0.1797   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7655   -1.1457   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2163   -0.8695    0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8612   -2.2369    0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9175   -0.2750   -0.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3778   -0.0670    1.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0410    0.4473    1.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3020    1.1199    0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1071    2.3440    0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9722    1.5933    1.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541    2.1645    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.1265   -0.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3078    1.6122   -2.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269    0.8677   -0.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2252    0.8049   -2.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4918    1.9446   -0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9818    1.8080   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4464    0.4125   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7871    0.3399    0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8258    1.0337    1.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7039    1.1948   -0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3709   -1.0310    0.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1834   -1.1560    1.6403 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4432   -2.1676    0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0820   -1.9322   -0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4650   -0.6059    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5207   -0.7833    1.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0737   -0.4205   -0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7923   -3.1773   -3.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6385   -3.6184   -1.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1714   -3.8436   -2.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5237   -2.4766   -0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7550   -2.1988   -0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4961    0.5920   -1.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3131   -1.7073    0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7509   -1.6979   -0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2601   -2.8192    1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0147   -2.7951   -0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8646   -2.1101    1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2516    0.7461   -0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2474   -0.2433   -1.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8626   -0.8225   -1.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1441    0.7017    1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7643   -0.7018    2.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4404   -0.3988    2.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1479    1.1981    2.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5933    3.2911    0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0774    2.3941    1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2829    2.3523   -0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0853    2.4255    2.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4446    0.7877    1.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8657    2.9310   -0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3880    2.7694    0.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7218    2.4340   -2.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5693    0.7878   -2.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3028    2.0922   -1.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8964    1.6799   -2.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7906   -0.0862   -2.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    0.8610   -3.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403    2.9588   -0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3437    1.8056    0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4571    2.4221    0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3406    2.3270   -1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7398    0.0955   -1.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4286    1.9936    1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3840    0.4133    2.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8373    1.3684    2.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5965    2.2602   -0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    1.0917   -1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7704    0.9311   -0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1226   -1.1608   -0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0319   -0.6792    1.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8821   -3.0083   -0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3231   -2.6913    1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4696   -2.8095    0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -1.9289   -1.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5041   -1.0013    2.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9425   -1.7524    1.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9179   -0.0472    2.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4797   -0.1879    0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33  3  1  0
 17  5  1  0
 33 19  1  0
 13  6  1  0
 31 23  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  4 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  9 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 14 52  1  0
 14 53  1  0
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 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
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 18 61  1  0
 20 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 22 68  1  0
 23 69  1  0
 25 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  0
 26 74  1  0
 26 75  1  0
 27 76  1  0
 28 77  1  0
 29 78  1  0
 29 79  1  0
 30 80  1  0
 30 81  1  0
 32 82  1  0
 32 83  1  0
 32 84  1  0
 33 85  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
11-Methoxy-12-oleanen-3-ol	HMDB

Chemical Formula

C₃₁H₅₂O₂

Average Molecular Weight

456.7434

Monoisotopic Molecular Weight

456.396730908

IUPAC Name

14-methoxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol

Traditional Name

14-methoxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol

CAS Registry Number

268541-26-0

SMILES

COC1C=C2C3CC(C)(C)CCC3(C)CCC2(C)C2(C)CCC3C(C)(C)C(O)CCC3(C)C12

InChI Identifier

InChI=1S/C31H52O2/c1-26(2)14-15-28(5)16-17-30(7)20(21(28)19-26)18-22(33-9)25-29(6)12-11-24(32)27(3,4)23(29)10-13-31(25,30)8/h18,21-25,32H,10-17,19H2,1-9H3

InChI Key

VKGXBRHZFJRMOC-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
Cyclic alcohol
Secondary alcohol
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0035495)
Cell membrane (HMDB: HMDB0035495)

Cellular substructure

Extracellular (HMDB: HMDB0035495)
Membrane (HMDB: HMDB0035495)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035495)

Source

Endogenous

Endogenous (HMDB: HMDB0035495)

Animal

Animal (HMDB: HMDB0035495)

Exogenous

Food

Food (HMDB: HMDB0035495)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035495)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035495)

Cellular process

Cell signaling (HMDB: HMDB0035495)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035495)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035495)

Nutrient

Nutrient (HMDB: HMDB0035495)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035495)

Emulsifier (HMDB: HMDB0035495)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	172 - 173 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.00032 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	8.7e-05 g/L	ALOGPS
logP	6.7	ALOGPS
logP	6.89	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	19.49	ChemAxon
pKa (Strongest Basic)	-0.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	138.1 m³·mol⁻¹	ChemAxon
Polarizability	56.89 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	204.907	31661259
DarkChem	[M-H]-	200.246	31661259
DeepCCS	[M-2H]-	247.802	30932474
DeepCCS	[M+Na]+	223.03	30932474
AllCCS	[M+H]+	222.3	32859911
AllCCS	[M+H-H2O]+	220.7	32859911
AllCCS	[M+NH4]+	223.8	32859911
AllCCS	[M+Na]+	224.3	32859911
AllCCS	[M-H]-	215.7	32859911
AllCCS	[M+Na-2H]-	217.9	32859911
AllCCS	[M+HCOO]-	220.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Triptohypol F	COC1C=C2C3CC(C)(C)CCC3(C)CCC2(C)C2(C)CCC3C(C)(C)C(O)CCC3(C)C12	2983.7	Standard polar	33892256
Triptohypol F	COC1C=C2C3CC(C)(C)CCC3(C)CCC2(C)C2(C)CCC3C(C)(C)C(O)CCC3(C)C12	3370.3	Standard non polar	33892256
Triptohypol F	COC1C=C2C3CC(C)(C)CCC3(C)CCC2(C)C2(C)CCC3C(C)(C)C(O)CCC3(C)C12	3535.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Triptohypol F,1TMS,isomer #1	COC1C=C2C3CC(C)(C)CCC3(C)CCC2(C)C2(C)CCC3C(C)(C)C(O[Si](C)(C)C)CCC3(C)C12	3506.4	Semi standard non polar	33892256
Triptohypol F,1TBDMS,isomer #1	COC1C=C2C3CC(C)(C)CCC3(C)CCC2(C)C2(C)CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)CCC3(C)C12	3745.5	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 - Triptohypol F GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-0122900000-af434811e1a55eba0862	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triptohypol F GC-MS (1 TMS) - 70eV, Positive	splash10-03dj-1041490000-63d71bd141c6ddb4fa7f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triptohypol F 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 - Triptohypol F 10V, Positive-QTOF	splash10-0a4r-0000900000-2ed0c37813a94c01f6ed	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triptohypol F 20V, Positive-QTOF	splash10-0a4r-1605900000-a973edf5ddac81eba5c0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triptohypol F 40V, Positive-QTOF	splash10-00ko-1915200000-888c320b552b08b14b42	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triptohypol F 10V, Negative-QTOF	splash10-0a4i-0000900000-96d5c6b7998d306588dd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triptohypol F 20V, Negative-QTOF	splash10-0a4i-0000900000-a2ccafc96e550d734cfd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triptohypol F 40V, Negative-QTOF	splash10-05g0-1010900000-162ca63580f9c80694f2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triptohypol F 10V, Positive-QTOF	splash10-0a4i-0000900000-28f2707ae3e93a81d03a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triptohypol F 20V, Positive-QTOF	splash10-0ap0-0433900000-fe34bcdbaa07ccc13cb3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triptohypol F 40V, Positive-QTOF	splash10-0a4r-5914000000-5ff12013a8815fc22d8e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triptohypol F 10V, Negative-QTOF	splash10-0a4i-0000900000-81bfb355b5710941dabd	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triptohypol F 20V, Negative-QTOF	splash10-0a4i-0000900000-b7e47bf8a15011973529	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triptohypol F 40V, Negative-QTOF	splash10-0a4i-0000900000-5a95cd6e8b85ea878627	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014181

KNApSAcK ID

C00058059

Chemspider ID

35013936

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

124222305

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1850211

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 Triptohypol F (HMDB0035495)

MOL for HMDB0035495 (Triptohypol F)

3D MOL for HMDB0035495 (Triptohypol F)

3D SDF for HMDB0035495 (Triptohypol F)

3D-SDF for HMDB0035495 (Triptohypol F)

PDB for HMDB0035495 (Triptohypol F)

3D PDB for HMDB0035495 (Triptohypol F)

SMILES for HMDB0035495 (Triptohypol F)

INCHI for HMDB0035495 (Triptohypol F)

Structure for HMDB0035495 (Triptohypol F)

3D Structure for HMDB0035495 (Triptohypol F)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra