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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:55:30 UTC

Update Date

2022-03-07 02:55:03 UTC

HMDB ID

HMDB0036752

Secondary Accession Numbers

HMDB36752

Metabolite Identification

Common Name

Yucalexin P17

Description

Yucalexin P17 belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review a small amount of articles have been published on Yucalexin P17.

Structure

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

HMDB0036752
     RDKit          3D
Yucalexin P17
 53 55  0  0  0  0  0  0  0  0999 V2000
    5.1968    0.7372   -0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3148   -0.2522   -0.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4237   -0.5272    0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2272   -1.2722    1.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3427   -1.4590   -0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0587   -1.1250   -0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956   -2.1792   -0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270   -1.8242    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5912   -0.4617   -0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0610   -0.2419   -0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6362   -0.7421    0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6887   -1.1474   -1.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5163    1.1459   -0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6107    1.5339    0.1071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4405    2.1644   -0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7439    3.2964   -0.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0066    1.8352   -0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233    0.6304    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1403    1.1044    1.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090    0.2749    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4409    0.6489    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9241    0.7311    0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    1.8152    0.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8365    0.9181   -1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2823    1.3513    0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2299   -0.8664   -1.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8893   -0.5552    1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263   -2.0379    0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5654   -1.7985    2.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6580   -2.4979   -0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0098   -2.1016   -1.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4214   -3.1899   -0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9891   -2.5549   -0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9987   -1.7901    1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3627   -0.5173   -1.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3142    0.0300    1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2855   -1.6366    0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8355   -1.0634    1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8605   -2.1571   -1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6850   -0.7288   -1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0331   -1.2429   -2.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9249    1.2369   -1.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7594    2.5048   -0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3706    2.6807   -0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8277    1.4903   -1.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7579    0.4844    2.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527    2.1647    1.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2578    1.2551    1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    0.8852   -0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1891    1.6290    1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3244   -0.1866    2.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4797    0.9766    1.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    2.6320    0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22  3  1  0
 20  6  1  0
 18  9  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  4 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 17 44  1  0
 17 45  1  0
 19 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
M  END


  Mrv0541 05061309192D          

 23 25  0  0  0  0            999 V2000
    5.4217    0.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  8  7  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  2  0  0  0  0
 13  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 14  1  0  0  0  0
 18  2  1  0  0  0  0
 18  3  1  0  0  0  0
 18 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19  4  1  0  0  0  0
 19  6  1  0  0  0  0
 19 10  1  0  0  0  0
 19 16  1  0  0  0  0
 20  5  1  0  0  0  0
 20 11  1  0  0  0  0
 20 13  1  0  0  0  0
 20 15  1  0  0  0  0
 21 14  2  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036752

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)C(O)C(=O)CC2(C)C3CC(O)C(C)(C=C)C=C3CCC12

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O3/c1-6-19(4)10-12-7-8-15-18(2,3)17(23)14(21)11-20(15,5)13(12)9-16(19)22/h6,10,13,15-17,22-23H,1,7-9,11H2,2-5H3

> <INCHI_KEY>
OKNGHMJLXXXEEZ-UHFFFAOYSA-N

> <FORMULA>
C20H30O3

> <MOLECULAR_WEIGHT>
318.4504

> <EXACT_MASS>
318.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.55039719840589

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-ethenyl-2,6-dihydroxy-1,1,4a,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthren-3-one

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
2.7503047269999996

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.94412288308494

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.974877491682573

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7799941119086345

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
92.11269999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-ethenyl-2,6-dihydroxy-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036752
     RDKit          3D
Yucalexin P17
 53 55  0  0  0  0  0  0  0  0999 V2000
    5.1968    0.7372   -0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3148   -0.2522   -0.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4237   -0.5272    0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2272   -1.2722    1.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3427   -1.4590   -0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0587   -1.1250   -0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956   -2.1792   -0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270   -1.8242    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5912   -0.4617   -0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0610   -0.2419   -0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6362   -0.7421    0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6887   -1.1474   -1.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5163    1.1459   -0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6107    1.5339    0.1071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4405    2.1644   -0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7439    3.2964   -0.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0066    1.8352   -0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233    0.6304    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1403    1.1044    1.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090    0.2749    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4409    0.6489    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9241    0.7311    0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    1.8152    0.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8365    0.9181   -1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2823    1.3513    0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2299   -0.8664   -1.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8893   -0.5552    1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263   -2.0379    0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5654   -1.7985    2.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6580   -2.4979   -0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0098   -2.1016   -1.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4214   -3.1899   -0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9891   -2.5549   -0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9987   -1.7901    1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3627   -0.5173   -1.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3142    0.0300    1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2855   -1.6366    0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8355   -1.0634    1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8605   -2.1571   -1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6850   -0.7288   -1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0331   -1.2429   -2.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9249    1.2369   -1.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7594    2.5048   -0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3706    2.6807   -0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8277    1.4903   -1.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7579    0.4844    2.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527    2.1647    1.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2578    1.2551    1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    0.8852   -0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1891    1.6290    1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3244   -0.1866    2.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4797    0.9766    1.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    2.6320    0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22  3  1  0
 20  6  1  0
 18  9  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  4 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 17 44  1  0
 17 45  1  0
 19 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      10.121   1.233   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.831  -2.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.883  -1.090   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.673  -0.220   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.673   1.760   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       7.494   3.437   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   18                                                            
CONECT    3   18                                                            
CONECT    4   19                                                            
CONECT    5   20                                                            
CONECT    6    1   19                                                       
CONECT    7    8   12                                                       
CONECT    8    7   15                                                       
CONECT    9   13   16                                                       
CONECT   10   12   19                                                       
CONECT   11   14   20                                                       
CONECT   12    7   10   13                                                  
CONECT   13    9   12   20                                                  
CONECT   14   11   17   21                                                  
CONECT   15    8   18   20                                                  
CONECT   16    9   19   22                                                  
CONECT   17   14   18   23                                                  
CONECT   18    2    3   15   17                                             
CONECT   19    4    6   10   16                                             
CONECT   20    5   11   13   15                                             
CONECT   21   14                                                            
CONECT   22   16                                                            
CONECT   23   17                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0036752
HETATM    1  C1  UNL     1       5.197   0.737  -0.727  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.315  -0.252  -0.810  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.424  -0.527   0.332  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.227  -1.272   1.408  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.343  -1.459  -0.074  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.059  -1.125  -0.207  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.096  -2.179  -0.623  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.227  -1.824   0.057  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.591  -0.462  -0.486  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.061  -0.242  -0.379  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.636  -0.742   0.936  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.689  -1.147  -1.459  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.516   1.146  -0.703  1.00  0.00           C  
HETATM   14  O1  UNL     1      -4.611   1.534   0.107  1.00  0.00           O  
HETATM   15  C14 UNL     1      -2.440   2.164  -0.619  1.00  0.00           C  
HETATM   16  O2  UNL     1      -2.744   3.296  -0.341  1.00  0.00           O  
HETATM   17  C15 UNL     1      -1.007   1.835  -0.867  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.723   0.630   0.054  1.00  0.00           C  
HETATM   19  C17 UNL     1      -1.140   1.104   1.430  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.709   0.275   0.074  1.00  0.00           C  
HETATM   21  C19 UNL     1       1.441   0.649   1.350  1.00  0.00           C  
HETATM   22  C20 UNL     1       2.924   0.731   0.961  1.00  0.00           C  
HETATM   23  O3  UNL     1       2.994   1.815   0.055  1.00  0.00           O  
HETATM   24  H1  UNL     1       5.836   0.918  -1.574  1.00  0.00           H  
HETATM   25  H2  UNL     1       5.282   1.351   0.159  1.00  0.00           H  
HETATM   26  H3  UNL     1       4.230  -0.866  -1.697  1.00  0.00           H  
HETATM   27  H4  UNL     1       4.889  -0.555   1.964  1.00  0.00           H  
HETATM   28  H5  UNL     1       4.826  -2.038   0.872  1.00  0.00           H  
HETATM   29  H6  UNL     1       3.565  -1.799   2.114  1.00  0.00           H  
HETATM   30  H7  UNL     1       2.658  -2.498  -0.273  1.00  0.00           H  
HETATM   31  H8  UNL     1      -0.010  -2.102  -1.725  1.00  0.00           H  
HETATM   32  H9  UNL     1       0.421  -3.190  -0.376  1.00  0.00           H  
HETATM   33  H10 UNL     1      -1.989  -2.555  -0.219  1.00  0.00           H  
HETATM   34  H11 UNL     1      -0.999  -1.790   1.143  1.00  0.00           H  
HETATM   35  H12 UNL     1      -1.363  -0.517  -1.594  1.00  0.00           H  
HETATM   36  H13 UNL     1      -4.314   0.030   1.406  1.00  0.00           H  
HETATM   37  H14 UNL     1      -4.285  -1.637   0.820  1.00  0.00           H  
HETATM   38  H15 UNL     1      -2.835  -1.063   1.648  1.00  0.00           H  
HETATM   39  H16 UNL     1      -3.860  -2.157  -1.034  1.00  0.00           H  
HETATM   40  H17 UNL     1      -4.685  -0.729  -1.770  1.00  0.00           H  
HETATM   41  H18 UNL     1      -3.033  -1.243  -2.326  1.00  0.00           H  
HETATM   42  H19 UNL     1      -3.925   1.237  -1.754  1.00  0.00           H  
HETATM   43  H20 UNL     1      -4.759   2.505  -0.108  1.00  0.00           H  
HETATM   44  H21 UNL     1      -0.371   2.681  -0.597  1.00  0.00           H  
HETATM   45  H22 UNL     1      -0.828   1.490  -1.909  1.00  0.00           H  
HETATM   46  H23 UNL     1      -0.758   0.484   2.243  1.00  0.00           H  
HETATM   47  H24 UNL     1      -0.753   2.165   1.507  1.00  0.00           H  
HETATM   48  H25 UNL     1      -2.258   1.255   1.496  1.00  0.00           H  
HETATM   49  H26 UNL     1       1.212   0.885  -0.736  1.00  0.00           H  
HETATM   50  H27 UNL     1       1.189   1.629   1.745  1.00  0.00           H  
HETATM   51  H28 UNL     1       1.324  -0.187   2.044  1.00  0.00           H  
HETATM   52  H29 UNL     1       3.480   0.977   1.883  1.00  0.00           H  
HETATM   53  H30 UNL     1       2.768   2.632   0.575  1.00  0.00           H  
CONECT    1    2    2   24   25
CONECT    2    3   26
CONECT    3    4    5   22
CONECT    4   27   28   29
CONECT    5    6    6   30
CONECT    6    7   20
CONECT    7    8   31   32
CONECT    8    9   33   34
CONECT    9   10   18   35
CONECT   10   11   12   13
CONECT   11   36   37   38
CONECT   12   39   40   41
CONECT   13   14   15   42
CONECT   14   43
CONECT   15   16   16   17
CONECT   17   18   44   45
CONECT   18   19   20
CONECT   19   46   47   48
CONECT   20   21   49
CONECT   21   22   50   51
CONECT   22   23   52
CONECT   23   53
END

HMDB0036752
     RDKit          3D
Yucalexin P17
 53 55  0  0  0  0  0  0  0  0999 V2000
    5.1968    0.7372   -0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3148   -0.2522   -0.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4237   -0.5272    0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2272   -1.2722    1.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3427   -1.4590   -0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0587   -1.1250   -0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956   -2.1792   -0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270   -1.8242    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5912   -0.4617   -0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0610   -0.2419   -0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6362   -0.7421    0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6887   -1.1474   -1.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5163    1.1459   -0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6107    1.5339    0.1071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4405    2.1644   -0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7439    3.2964   -0.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0066    1.8352   -0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233    0.6304    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1403    1.1044    1.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090    0.2749    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4409    0.6489    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9241    0.7311    0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    1.8152    0.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8365    0.9181   -1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2823    1.3513    0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2299   -0.8664   -1.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8893   -0.5552    1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263   -2.0379    0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5654   -1.7985    2.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6580   -2.4979   -0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0098   -2.1016   -1.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4214   -3.1899   -0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9891   -2.5549   -0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9987   -1.7901    1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3627   -0.5173   -1.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3142    0.0300    1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2855   -1.6366    0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8355   -1.0634    1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8605   -2.1571   -1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6850   -0.7288   -1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0331   -1.2429   -2.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9249    1.2369   -1.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7594    2.5048   -0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3706    2.6807   -0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8277    1.4903   -1.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7579    0.4844    2.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527    2.1647    1.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2578    1.2551    1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    0.8852   -0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1891    1.6290    1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3244   -0.1866    2.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4797    0.9766    1.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    2.6320    0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22  3  1  0
 20  6  1  0
 18  9  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  4 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 17 44  1  0
 17 45  1  0
 19 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₃₀O₃

Average Molecular Weight

318.4504

Monoisotopic Molecular Weight

318.219494826

IUPAC Name

7-ethenyl-2,6-dihydroxy-1,1,4a,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthren-3-one

Traditional Name

7-ethenyl-2,6-dihydroxy-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one

CAS Registry Number

119642-82-9

SMILES

CC1(C)C(O)C(=O)CC2(C)C3CC(O)C(C)(C=C)C=C3CCC12

InChI Identifier

InChI=1S/C20H30O3/c1-6-19(4)10-12-7-8-15-18(2,3)17(23)14(21)11-20(15,5)13(12)9-16(19)22/h6,10,13,15-17,22-23H,1,7-9,11H2,2-5H3

InChI Key

OKNGHMJLXXXEEZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Pimarane diterpenoid
Diterpenoid
Phenanthrene
Hydrophenanthrene
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0036752)
Cell membrane (HMDB: HMDB0036752)

Cellular substructure

Extracellular (HMDB: HMDB0036752)
Membrane (HMDB: HMDB0036752)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036752)

Source

Endogenous

Endogenous (HMDB: HMDB0036752)

Plant

Plant (HMDB: HMDB0036752)

Animal

Animal (HMDB: HMDB0036752)

Exogenous

Food

Food (HMDB: HMDB0036752)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036752)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036752)

Cellular process

Cell signaling (HMDB: HMDB0036752)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036752)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036752)

Nutrient

Nutrient (HMDB: HMDB0036752)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036752)

Emulsifier (HMDB: HMDB0036752)

Physical Properties

State

Solid

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
Water Solubility	0.078 g/L	ALOGPS
logP	2.67	ALOGPS
logP	2.75	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	12.97	ChemAxon
pKa (Strongest Basic)	-0.78	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	1	ChemAxon
Refractivity	92.11 m³·mol⁻¹	ChemAxon
Polarizability	36.55 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	175.571	31661259
DarkChem	[M-H]-	170.546	31661259
DeepCCS	[M-2H]-	214.186	30932474
DeepCCS	[M+Na]+	189.413	30932474
AllCCS	[M+H]+	180.0	32859911
AllCCS	[M+H-H2O]+	177.0	32859911
AllCCS	[M+NH4]+	182.7	32859911
AllCCS	[M+Na]+	183.5	32859911
AllCCS	[M-H]-	185.4	32859911
AllCCS	[M+Na-2H]-	185.8	32859911
AllCCS	[M+HCOO]-	186.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Yucalexin P17	CC1(C)C(O)C(=O)CC2(C)C3CC(O)C(C)(C=C)C=C3CCC12	3003.6	Standard polar	33892256
Yucalexin P17	CC1(C)C(O)C(=O)CC2(C)C3CC(O)C(C)(C=C)C=C3CCC12	2366.2	Standard non polar	33892256
Yucalexin P17	CC1(C)C(O)C(=O)CC2(C)C3CC(O)C(C)(C=C)C=C3CCC12	2492.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Yucalexin P17,1TMS,isomer #1	C=CC1(C)C=C2CCC3C(C)(C)C(O[Si](C)(C)C)C(=O)CC3(C)C2CC1O	2703.0	Semi standard non polar	33892256
Yucalexin P17,1TMS,isomer #2	C=CC1(C)C=C2CCC3C(C)(C)C(O)C(=O)CC3(C)C2CC1O[Si](C)(C)C	2687.8	Semi standard non polar	33892256
Yucalexin P17,1TMS,isomer #3	C=CC1(C)C=C2CCC3C(C)(C)C(O)=C(O[Si](C)(C)C)CC3(C)C2CC1O	2633.3	Semi standard non polar	33892256
Yucalexin P17,1TMS,isomer #4	C=CC1(C)C=C2CCC3C(C)(C)C(O)C(O[Si](C)(C)C)=CC3(C)C2CC1O	2639.2	Semi standard non polar	33892256
Yucalexin P17,2TMS,isomer #1	C=CC1(C)C=C2CCC3C(C)(C)C(O[Si](C)(C)C)C(=O)CC3(C)C2CC1O[Si](C)(C)C	2667.3	Semi standard non polar	33892256
Yucalexin P17,2TMS,isomer #2	C=CC1(C)C=C2CCC3C(C)(C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)CC3(C)C2CC1O	2629.6	Semi standard non polar	33892256
Yucalexin P17,2TMS,isomer #3	C=CC1(C)C=C2CCC3C(C)(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC3(C)C2CC1O	2646.1	Semi standard non polar	33892256
Yucalexin P17,2TMS,isomer #4	C=CC1(C)C=C2CCC3C(C)(C)C(O)=C(O[Si](C)(C)C)CC3(C)C2CC1O[Si](C)(C)C	2643.3	Semi standard non polar	33892256
Yucalexin P17,2TMS,isomer #5	C=CC1(C)C=C2CCC3C(C)(C)C(O)C(O[Si](C)(C)C)=CC3(C)C2CC1O[Si](C)(C)C	2619.1	Semi standard non polar	33892256
Yucalexin P17,3TMS,isomer #1	C=CC1(C)C=C2CCC3C(C)(C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)CC3(C)C2CC1O[Si](C)(C)C	2637.6	Semi standard non polar	33892256
Yucalexin P17,3TMS,isomer #1	C=CC1(C)C=C2CCC3C(C)(C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)CC3(C)C2CC1O[Si](C)(C)C	2594.7	Standard non polar	33892256
Yucalexin P17,3TMS,isomer #2	C=CC1(C)C=C2CCC3C(C)(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC3(C)C2CC1O[Si](C)(C)C	2643.6	Semi standard non polar	33892256
Yucalexin P17,3TMS,isomer #2	C=CC1(C)C=C2CCC3C(C)(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC3(C)C2CC1O[Si](C)(C)C	2572.8	Standard non polar	33892256
Yucalexin P17,1TBDMS,isomer #1	C=CC1(C)C=C2CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)C(=O)CC3(C)C2CC1O	2935.3	Semi standard non polar	33892256
Yucalexin P17,1TBDMS,isomer #2	C=CC1(C)C=C2CCC3C(C)(C)C(O)C(=O)CC3(C)C2CC1O[Si](C)(C)C(C)(C)C	2927.8	Semi standard non polar	33892256
Yucalexin P17,1TBDMS,isomer #3	C=CC1(C)C=C2CCC3C(C)(C)C(O)=C(O[Si](C)(C)C(C)(C)C)CC3(C)C2CC1O	2896.8	Semi standard non polar	33892256
Yucalexin P17,1TBDMS,isomer #4	C=CC1(C)C=C2CCC3C(C)(C)C(O)C(O[Si](C)(C)C(C)(C)C)=CC3(C)C2CC1O	2884.9	Semi standard non polar	33892256
Yucalexin P17,2TBDMS,isomer #1	C=CC1(C)C=C2CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)C(=O)CC3(C)C2CC1O[Si](C)(C)C(C)(C)C	3127.6	Semi standard non polar	33892256
Yucalexin P17,2TBDMS,isomer #2	C=CC1(C)C=C2CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)CC3(C)C2CC1O	3108.5	Semi standard non polar	33892256
Yucalexin P17,2TBDMS,isomer #3	C=CC1(C)C=C2CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC3(C)C2CC1O	3099.0	Semi standard non polar	33892256
Yucalexin P17,2TBDMS,isomer #4	C=CC1(C)C=C2CCC3C(C)(C)C(O)=C(O[Si](C)(C)C(C)(C)C)CC3(C)C2CC1O[Si](C)(C)C(C)(C)C	3098.2	Semi standard non polar	33892256
Yucalexin P17,2TBDMS,isomer #5	C=CC1(C)C=C2CCC3C(C)(C)C(O)C(O[Si](C)(C)C(C)(C)C)=CC3(C)C2CC1O[Si](C)(C)C(C)(C)C	3095.6	Semi standard non polar	33892256
Yucalexin P17,3TBDMS,isomer #1	C=CC1(C)C=C2CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)CC3(C)C2CC1O[Si](C)(C)C(C)(C)C	3311.2	Semi standard non polar	33892256
Yucalexin P17,3TBDMS,isomer #1	C=CC1(C)C=C2CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)CC3(C)C2CC1O[Si](C)(C)C(C)(C)C	3259.6	Standard non polar	33892256
Yucalexin P17,3TBDMS,isomer #2	C=CC1(C)C=C2CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC3(C)C2CC1O[Si](C)(C)C(C)(C)C	3302.2	Semi standard non polar	33892256
Yucalexin P17,3TBDMS,isomer #2	C=CC1(C)C=C2CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC3(C)C2CC1O[Si](C)(C)C(C)(C)C	3179.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Yucalexin P17 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fvi-0091000000-c6ec8c7e9a670d2ecde5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Yucalexin P17 GC-MS (2 TMS) - 70eV, Positive	splash10-0592-2072900000-0825a8690513696f1cfe	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Yucalexin P17 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 - Yucalexin P17 10V, Positive-QTOF	splash10-0uxr-0029000000-91d28aa635e940c58e18	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin P17 20V, Positive-QTOF	splash10-0udi-4194000000-249ef47cc23bb7e6964b	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin P17 40V, Positive-QTOF	splash10-0udi-9230000000-c434c4afc7b5b60e0e38	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin P17 10V, Negative-QTOF	splash10-014i-0029000000-2e5e26a426699497192d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin P17 20V, Negative-QTOF	splash10-014i-0069000000-5cafbe62bcfe9f19a49d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin P17 40V, Negative-QTOF	splash10-0fe0-4092000000-06344d796fa8933728df	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin P17 10V, Negative-QTOF	splash10-014i-0009000000-788187bcec2ad87cff4e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin P17 20V, Negative-QTOF	splash10-014i-0069000000-9aa3169cca7e2b8004d9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin P17 40V, Negative-QTOF	splash10-0gca-0094000000-47182290fd74ac353bf9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin P17 10V, Positive-QTOF	splash10-0gb9-0049000000-7487ef20ba4997d9600f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin P17 20V, Positive-QTOF	splash10-0udi-0794000000-631256555a15c9056f35	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin P17 40V, Positive-QTOF	splash10-0f6x-9570000000-9b0cad5d31ae05c49c55	2021-09-22	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

FDB015690

KNApSAcK ID

C00057814

Chemspider ID

35014233

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14191204

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

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 Yucalexin P17 (HMDB0036752)

MOL for HMDB0036752 (Yucalexin P17)

3D MOL for HMDB0036752 (Yucalexin P17)

3D SDF for HMDB0036752 (Yucalexin P17)

3D-SDF for HMDB0036752 (Yucalexin P17)

PDB for HMDB0036752 (Yucalexin P17)

3D PDB for HMDB0036752 (Yucalexin P17)

SMILES for HMDB0036752 (Yucalexin P17)

INCHI for HMDB0036752 (Yucalexin P17)

Structure for HMDB0036752 (Yucalexin P17)

3D Structure for HMDB0036752 (Yucalexin P17)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra