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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:35:28 UTC

Update Date

2022-03-07 02:54:12 UTC

HMDB ID

HMDB0034691

Secondary Accession Numbers

HMDB34691

Metabolite Identification

Common Name

Yucalexin B9

Description

Yucalexin B9 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 significant number of articles have been published on Yucalexin B9.

Structure

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

HMDB0034691
     RDKit          3D
Yucalexin B9
 51 54  0  0  0  0  0  0  0  0999 V2000
    5.1114   -0.0700    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533    0.1481   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2418    1.5761    0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9259    1.4999    0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5123    0.1064    0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5759    0.2001    1.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6456    0.9447    1.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1752    0.5145    0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6652    0.5098    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4055    0.4520   -1.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1121    1.7844    0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1209   -0.6370    1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2920   -1.1960    0.6182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1251   -1.6919    1.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1968   -2.4213    2.2737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0183   -1.9795    0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5474   -0.7265   -0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8742   -0.9751   -1.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9397   -0.6559   -0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6187   -0.0769   -1.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.1819   -1.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8011   -0.5449   -2.2220 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8596   -0.5235    1.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2967   -1.1286    0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5960    0.1574   -0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4898    0.5752    0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763    2.4416    0.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2811    2.3806    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0635    0.8411    2.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3418   -0.7426    2.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3420    2.0342    1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3975    0.8555    2.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9151    1.3323   -0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2976    1.1546   -1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8282    0.7347   -1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9102   -0.5556   -1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8387    1.5785    1.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3287    2.3958    1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7064    2.4543    0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3895   -0.2679    2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0809   -0.6195    0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3916   -2.7697   -0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1430   -2.4491    0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8683   -1.4545   -2.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1669   -1.8122   -2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6658   -0.1295   -2.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3053   -1.7245   -0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870   -0.5569   -2.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3665    1.0003   -1.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807   -0.1637    2.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8450   -1.6172    1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
  5 23  1  0
 21  2  1  0
 23  2  1  0
 19  5  1  0
 17  8  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  4 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 16 42  1  0
 16 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 23 50  1  0
 23 51  1  0
M  END


  Mrv0541 05061308002D          

 23 26  0  0  0  0            999 V2000
    4.5690    2.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5724    2.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6826   -0.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5229   -0.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5176    2.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982    1.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271    0.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245    1.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7803   -0.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3317    0.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8860    0.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1413    0.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0566    1.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9697    0.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9485   -0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4084    0.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    1.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3460    0.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7894    0.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3577    1.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6837   -0.4390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7169   -1.3552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2179    1.1220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
 12 10  1  0  0  0  0
 13  5  1  0  0  0  0
 14  9  1  0  0  0  0
 15  9  1  0  0  0  0
 16 12  1  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 17 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18  3  1  0  0  0  0
 18  7  1  0  0  0  0
 18 11  1  0  0  0  0
 18 15  1  0  0  0  0
 19  4  1  0  0  0  0
 19 10  1  0  0  0  0
 19 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20  6  1  0  0  0  0
 20  8  1  0  0  0  0
 20 11  1  0  0  0  0
 20 14  1  0  0  0  0
 21 12  2  0  0  0  0
 22 15  2  0  0  0  0
 23 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034691

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CC3(CCC4C(C)(C)C(O)C(=O)CC4(C)C3CC1=O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O3/c1-17(2)13-5-6-20-8-7-18(3,11-20)15(22)9-14(20)19(13,4)10-12(21)16(17)23/h7-8,13-14,16,23H,5-6,9-11H2,1-4H3

> <INCHI_KEY>
KVDLINJXYLXARR-UHFFFAOYSA-N

> <FORMULA>
C20H28O3

> <MOLECULAR_WEIGHT>
316.4345

> <EXACT_MASS>
316.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.573708477473815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-hydroxy-5,5,9,13-tetramethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadec-14-ene-7,12-dione

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
3.0532307960000007

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.053368405908703

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.974918972165938

> <JCHEM_PKA_STRONGEST_BASIC>
-3.684569898154318

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
89.58479999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-5,5,9,13-tetramethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadec-14-ene-7,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034691
     RDKit          3D
Yucalexin B9
 51 54  0  0  0  0  0  0  0  0999 V2000
    5.1114   -0.0700    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533    0.1481   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2418    1.5761    0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9259    1.4999    0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5123    0.1064    0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5759    0.2001    1.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6456    0.9447    1.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1752    0.5145    0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6652    0.5098    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4055    0.4520   -1.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1121    1.7844    0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1209   -0.6370    1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2920   -1.1960    0.6182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1251   -1.6919    1.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1968   -2.4213    2.2737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0183   -1.9795    0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5474   -0.7265   -0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8742   -0.9751   -1.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9397   -0.6559   -0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6187   -0.0769   -1.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.1819   -1.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8011   -0.5449   -2.2220 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8596   -0.5235    1.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2967   -1.1286    0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5960    0.1574   -0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4898    0.5752    0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763    2.4416    0.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2811    2.3806    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0635    0.8411    2.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3418   -0.7426    2.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3420    2.0342    1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3975    0.8555    2.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9151    1.3323   -0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2976    1.1546   -1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8282    0.7347   -1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9102   -0.5556   -1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8387    1.5785    1.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3287    2.3958    1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7064    2.4543    0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3895   -0.2679    2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0809   -0.6195    0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3916   -2.7697   -0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1430   -2.4491    0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8683   -1.4545   -2.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1669   -1.8122   -2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6658   -0.1295   -2.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3053   -1.7245   -0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870   -0.5569   -2.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3665    1.0003   -1.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807   -0.1637    2.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8450   -1.6172    1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
  5 23  1  0
 21  2  1  0
 23  2  1  0
 19  5  1  0
 17  8  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  4 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 16 42  1  0
 16 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 23 50  1  0
 23 51  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       8.529   4.395   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.402   3.754   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.274  -0.802   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.576  -0.253   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.566   3.838   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.037   3.547   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.731   1.527   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.846   2.718   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.190  -0.682   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.086   0.044   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.521   1.061   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.597   0.341   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.572   2.662   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.543   0.902   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.637  -1.052   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.096   1.798   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.083   2.958   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.513   0.113   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.073   1.205   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.401   2.087   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.609  -0.819   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       3.205  -2.530   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      11.607   2.094   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2   17                                                            
CONECT    3   18                                                            
CONECT    4   19                                                            
CONECT    5    6   13                                                       
CONECT    6    5   20                                                       
CONECT    7    8   18                                                       
CONECT    8    7   20                                                       
CONECT    9   14   15                                                       
CONECT   10   12   19                                                       
CONECT   11   18   20                                                       
CONECT   12   10   16   21                                                  
CONECT   13    5   17   19                                                  
CONECT   14    9   19   20                                                  
CONECT   15    9   18   22                                                  
CONECT   16   12   17   23                                                  
CONECT   17    1    2   13   16                                             
CONECT   18    3    7   11   15                                             
CONECT   19    4   10   13   14                                             
CONECT   20    6    8   11   14                                             
CONECT   21   12                                                            
CONECT   22   15                                                            
CONECT   23   16                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   52    0
END

COMPND    HMDB0034691
HETATM    1  C1  UNL     1       5.111  -0.070   0.099  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.653   0.148  -0.013  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.242   1.576   0.266  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.926   1.500   0.425  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.512   0.106   0.809  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.576   0.200   1.940  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.646   0.945   1.456  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.175   0.514   0.134  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.665   0.510   0.233  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.405   0.452  -1.065  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.112   1.784   0.918  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.121  -0.637   1.126  1.00  0.00           C  
HETATM   13  O1  UNL     1      -4.292  -1.196   0.618  1.00  0.00           O  
HETATM   14  C13 UNL     1      -2.125  -1.692   1.278  1.00  0.00           C  
HETATM   15  O2  UNL     1      -2.197  -2.421   2.274  1.00  0.00           O  
HETATM   16  C14 UNL     1      -1.018  -1.980   0.341  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.547  -0.727  -0.396  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.874  -0.975  -1.866  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.940  -0.656  -0.347  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.619  -0.077  -1.562  1.00  0.00           C  
HETATM   21  C19 UNL     1       3.079  -0.182  -1.322  1.00  0.00           C  
HETATM   22  O3  UNL     1       3.801  -0.545  -2.222  1.00  0.00           O  
HETATM   23  C20 UNL     1       2.860  -0.523   1.123  1.00  0.00           C  
HETATM   24  H1  UNL     1       5.297  -1.129   0.363  1.00  0.00           H  
HETATM   25  H2  UNL     1       5.596   0.157  -0.847  1.00  0.00           H  
HETATM   26  H3  UNL     1       5.490   0.575   0.945  1.00  0.00           H  
HETATM   27  H4  UNL     1       3.876   2.442   0.321  1.00  0.00           H  
HETATM   28  H5  UNL     1       1.281   2.381   0.279  1.00  0.00           H  
HETATM   29  H6  UNL     1       1.064   0.841   2.735  1.00  0.00           H  
HETATM   30  H7  UNL     1       0.342  -0.743   2.462  1.00  0.00           H  
HETATM   31  H8  UNL     1      -0.342   2.034   1.456  1.00  0.00           H  
HETATM   32  H9  UNL     1      -1.397   0.855   2.292  1.00  0.00           H  
HETATM   33  H10 UNL     1      -0.915   1.332  -0.604  1.00  0.00           H  
HETATM   34  H11 UNL     1      -4.298   1.155  -1.079  1.00  0.00           H  
HETATM   35  H12 UNL     1      -2.828   0.735  -1.947  1.00  0.00           H  
HETATM   36  H13 UNL     1      -3.910  -0.556  -1.155  1.00  0.00           H  
HETATM   37  H14 UNL     1      -3.839   1.578   1.758  1.00  0.00           H  
HETATM   38  H15 UNL     1      -2.329   2.396   1.337  1.00  0.00           H  
HETATM   39  H16 UNL     1      -3.706   2.454   0.229  1.00  0.00           H  
HETATM   40  H17 UNL     1      -3.390  -0.268   2.154  1.00  0.00           H  
HETATM   41  H18 UNL     1      -5.081  -0.619   0.775  1.00  0.00           H  
HETATM   42  H19 UNL     1      -1.392  -2.770  -0.352  1.00  0.00           H  
HETATM   43  H20 UNL     1      -0.143  -2.449   0.853  1.00  0.00           H  
HETATM   44  H21 UNL     1      -1.868  -1.454  -2.001  1.00  0.00           H  
HETATM   45  H22 UNL     1      -0.167  -1.812  -2.161  1.00  0.00           H  
HETATM   46  H23 UNL     1      -0.666  -0.130  -2.510  1.00  0.00           H  
HETATM   47  H24 UNL     1       1.305  -1.724  -0.282  1.00  0.00           H  
HETATM   48  H25 UNL     1       1.387  -0.557  -2.501  1.00  0.00           H  
HETATM   49  H26 UNL     1       1.366   1.000  -1.665  1.00  0.00           H  
HETATM   50  H27 UNL     1       3.281  -0.164   2.063  1.00  0.00           H  
HETATM   51  H28 UNL     1       2.845  -1.617   1.007  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   21   23
CONECT    3    4    4   27
CONECT    4    5   28
CONECT    5    6   19   23
CONECT    6    7   29   30
CONECT    7    8   31   32
CONECT    8    9   17   33
CONECT    9   10   11   12
CONECT   10   34   35   36
CONECT   11   37   38   39
CONECT   12   13   14   40
CONECT   13   41
CONECT   14   15   15   16
CONECT   16   17   42   43
CONECT   17   18   19
CONECT   18   44   45   46
CONECT   19   20   47
CONECT   20   21   48   49
CONECT   21   22   22
CONECT   23   50   51
END

HMDB0034691
     RDKit          3D
Yucalexin B9
 51 54  0  0  0  0  0  0  0  0999 V2000
    5.1114   -0.0700    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533    0.1481   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2418    1.5761    0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9259    1.4999    0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5123    0.1064    0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5759    0.2001    1.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6456    0.9447    1.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1752    0.5145    0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6652    0.5098    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4055    0.4520   -1.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1121    1.7844    0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1209   -0.6370    1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2920   -1.1960    0.6182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1251   -1.6919    1.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1968   -2.4213    2.2737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0183   -1.9795    0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5474   -0.7265   -0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8742   -0.9751   -1.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9397   -0.6559   -0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6187   -0.0769   -1.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.1819   -1.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8011   -0.5449   -2.2220 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8596   -0.5235    1.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2967   -1.1286    0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5960    0.1574   -0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4898    0.5752    0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763    2.4416    0.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2811    2.3806    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0635    0.8411    2.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3418   -0.7426    2.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3420    2.0342    1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3975    0.8555    2.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9151    1.3323   -0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2976    1.1546   -1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8282    0.7347   -1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9102   -0.5556   -1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8387    1.5785    1.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3287    2.3958    1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7064    2.4543    0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3895   -0.2679    2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0809   -0.6195    0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3916   -2.7697   -0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1430   -2.4491    0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8683   -1.4545   -2.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1669   -1.8122   -2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6658   -0.1295   -2.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3053   -1.7245   -0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870   -0.5569   -2.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3665    1.0003   -1.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807   -0.1637    2.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8450   -1.6172    1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
  5 23  1  0
 21  2  1  0
 23  2  1  0
 19  5  1  0
 17  8  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  4 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 16 42  1  0
 16 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 23 50  1  0
 23 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
ent-3b-Hydroxy-15-beyerene-2,12-dione	HMDB

Chemical Formula

C₂₀H₂₈O₃

Average Molecular Weight

316.4345

Monoisotopic Molecular Weight

316.203844762

IUPAC Name

6-hydroxy-5,5,9,13-tetramethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadec-14-ene-7,12-dione

Traditional Name

6-hydroxy-5,5,9,13-tetramethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadec-14-ene-7,12-dione

CAS Registry Number

35470-61-2

SMILES

CC12CC3(CCC4C(C)(C)C(O)C(=O)CC4(C)C3CC1=O)C=C2

InChI Identifier

InChI=1S/C20H28O3/c1-17(2)13-5-6-20-8-7-18(3,11-20)15(22)9-14(20)19(13,4)10-12(21)16(17)23/h7-8,13-14,16,23H,5-6,9-11H2,1-4H3

InChI Key

KVDLINJXYLXARR-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

Diterpenoid
Beyerane diterpenoid
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

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034691)

Source

Endogenous

Endogenous (HMDB: HMDB0034691)

Plant

Plant (HMDB: HMDB0034691)

Animal

Animal (HMDB: HMDB0034691)

Exogenous

Food

Food (HMDB: HMDB0034691)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Exogenous (HMDB: HMDB0034691)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034691)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034691)

Lipid metabolism pathway (HMDB: HMDB0034691)

Cellular process

Cell signaling (HMDB: HMDB0034691)

Biochemical process

Lipid transport (HMDB: HMDB0034691)

Role

Biological role

Energy source (HMDB: HMDB0034691)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034691)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	163 - 165.5 °C	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	0.022 g/L	ALOGPS
logP	2.65	ALOGPS
logP	3.05	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	12.97	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	89.58 m³·mol⁻¹	ChemAxon
Polarizability	35.57 Å³	ChemAxon
Number of Rings	4	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]+	174.646	31661259
DarkChem	[M-H]-	169.009	31661259
DeepCCS	[M-2H]-	212.887	30932474
DeepCCS	[M+Na]+	188.114	30932474
AllCCS	[M+H]+	177.6	32859911
AllCCS	[M+H-H2O]+	174.6	32859911
AllCCS	[M+NH4]+	180.3	32859911
AllCCS	[M+Na]+	181.1	32859911
AllCCS	[M-H]-	184.8	32859911
AllCCS	[M+Na-2H]-	185.0	32859911
AllCCS	[M+HCOO]-	185.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.69 minutes	32390414
Predicted by Siyang on May 30, 2022	14.9495 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.15 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2521.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	297.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	191.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	175.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	381.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	616.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	668.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	73.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1237.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	491.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1425.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	416.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	430.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	250.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	335.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Yucalexin B9	CC12CC3(CCC4C(C)(C)C(O)C(=O)CC4(C)C3CC1=O)C=C2	2890.5	Standard polar	33892256
Yucalexin B9	CC12CC3(CCC4C(C)(C)C(O)C(=O)CC4(C)C3CC1=O)C=C2	2390.1	Standard non polar	33892256
Yucalexin B9	CC12CC3(CCC4C(C)(C)C(O)C(=O)CC4(C)C3CC1=O)C=C2	2532.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Yucalexin B9,1TMS,isomer #1	CC12C=CC3(CCC4C(C)(C)C(O[Si](C)(C)C)C(=O)CC4(C)C3CC1=O)C2	2649.2	Semi standard non polar	33892256
Yucalexin B9,1TMS,isomer #2	CC12C=CC3(CCC4C(C)(C)C(O)=C(O[Si](C)(C)C)CC4(C)C3CC1=O)C2	2639.5	Semi standard non polar	33892256
Yucalexin B9,1TMS,isomer #3	CC12C=CC3(CCC4C(C)(C)C(O)C(O[Si](C)(C)C)=CC4(C)C3CC1=O)C2	2607.5	Semi standard non polar	33892256
Yucalexin B9,1TMS,isomer #4	CC12C=CC3(CCC4C(C)(C)C(O)C(=O)CC4(C)C3C=C1O[Si](C)(C)C)C2	2747.9	Semi standard non polar	33892256
Yucalexin B9,2TMS,isomer #1	CC12C=CC3(CCC4C(C)(C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)CC4(C)C3CC1=O)C2	2628.3	Semi standard non polar	33892256
Yucalexin B9,2TMS,isomer #1	CC12C=CC3(CCC4C(C)(C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)CC4(C)C3CC1=O)C2	2583.1	Standard non polar	33892256
Yucalexin B9,2TMS,isomer #2	CC12C=CC3(CCC4C(C)(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC4(C)C3CC1=O)C2	2584.1	Semi standard non polar	33892256
Yucalexin B9,2TMS,isomer #2	CC12C=CC3(CCC4C(C)(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC4(C)C3CC1=O)C2	2556.6	Standard non polar	33892256
Yucalexin B9,2TMS,isomer #3	CC12C=CC3(CCC4C(C)(C)C(O[Si](C)(C)C)C(=O)CC4(C)C3C=C1O[Si](C)(C)C)C2	2686.5	Semi standard non polar	33892256
Yucalexin B9,2TMS,isomer #3	CC12C=CC3(CCC4C(C)(C)C(O[Si](C)(C)C)C(=O)CC4(C)C3C=C1O[Si](C)(C)C)C2	2534.1	Standard non polar	33892256
Yucalexin B9,2TMS,isomer #4	CC12C=CC3(CCC4C(C)(C)C(O)=C(O[Si](C)(C)C)CC4(C)C3C=C1O[Si](C)(C)C)C2	2699.6	Semi standard non polar	33892256
Yucalexin B9,2TMS,isomer #4	CC12C=CC3(CCC4C(C)(C)C(O)=C(O[Si](C)(C)C)CC4(C)C3C=C1O[Si](C)(C)C)C2	2546.2	Standard non polar	33892256
Yucalexin B9,2TMS,isomer #5	CC12C=CC3(CCC4C(C)(C)C(O)C(O[Si](C)(C)C)=CC4(C)C3C=C1O[Si](C)(C)C)C2	2666.7	Semi standard non polar	33892256
Yucalexin B9,2TMS,isomer #5	CC12C=CC3(CCC4C(C)(C)C(O)C(O[Si](C)(C)C)=CC4(C)C3C=C1O[Si](C)(C)C)C2	2517.6	Standard non polar	33892256
Yucalexin B9,3TMS,isomer #1	CC12C=CC3(CCC4C(C)(C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)CC4(C)C3C=C1O[Si](C)(C)C)C2	2658.6	Semi standard non polar	33892256
Yucalexin B9,3TMS,isomer #1	CC12C=CC3(CCC4C(C)(C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)CC4(C)C3C=C1O[Si](C)(C)C)C2	2606.0	Standard non polar	33892256
Yucalexin B9,3TMS,isomer #2	CC12C=CC3(CCC4C(C)(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC4(C)C3C=C1O[Si](C)(C)C)C2	2624.8	Semi standard non polar	33892256
Yucalexin B9,3TMS,isomer #2	CC12C=CC3(CCC4C(C)(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC4(C)C3C=C1O[Si](C)(C)C)C2	2570.1	Standard non polar	33892256
Yucalexin B9,1TBDMS,isomer #1	CC12C=CC3(CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)C(=O)CC4(C)C3CC1=O)C2	2888.1	Semi standard non polar	33892256
Yucalexin B9,1TBDMS,isomer #2	CC12C=CC3(CCC4C(C)(C)C(O)=C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CC1=O)C2	2882.2	Semi standard non polar	33892256
Yucalexin B9,1TBDMS,isomer #3	CC12C=CC3(CCC4C(C)(C)C(O)C(O[Si](C)(C)C(C)(C)C)=CC4(C)C3CC1=O)C2	2867.0	Semi standard non polar	33892256
Yucalexin B9,1TBDMS,isomer #4	CC12C=CC3(CCC4C(C)(C)C(O)C(=O)CC4(C)C3C=C1O[Si](C)(C)C(C)(C)C)C2	2989.5	Semi standard non polar	33892256
Yucalexin B9,2TBDMS,isomer #1	CC12C=CC3(CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CC1=O)C2	3082.3	Semi standard non polar	33892256
Yucalexin B9,2TBDMS,isomer #1	CC12C=CC3(CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CC1=O)C2	3049.6	Standard non polar	33892256
Yucalexin B9,2TBDMS,isomer #2	CC12C=CC3(CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC4(C)C3CC1=O)C2	3061.6	Semi standard non polar	33892256
Yucalexin B9,2TBDMS,isomer #2	CC12C=CC3(CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC4(C)C3CC1=O)C2	2992.9	Standard non polar	33892256
Yucalexin B9,2TBDMS,isomer #3	CC12C=CC3(CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)C(=O)CC4(C)C3C=C1O[Si](C)(C)C(C)(C)C)C2	3167.8	Semi standard non polar	33892256
Yucalexin B9,2TBDMS,isomer #3	CC12C=CC3(CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)C(=O)CC4(C)C3C=C1O[Si](C)(C)C(C)(C)C)C2	2925.9	Standard non polar	33892256
Yucalexin B9,2TBDMS,isomer #4	CC12C=CC3(CCC4C(C)(C)C(O)=C(O[Si](C)(C)C(C)(C)C)CC4(C)C3C=C1O[Si](C)(C)C(C)(C)C)C2	3188.9	Semi standard non polar	33892256
Yucalexin B9,2TBDMS,isomer #4	CC12C=CC3(CCC4C(C)(C)C(O)=C(O[Si](C)(C)C(C)(C)C)CC4(C)C3C=C1O[Si](C)(C)C(C)(C)C)C2	2917.1	Standard non polar	33892256
Yucalexin B9,2TBDMS,isomer #5	CC12C=CC3(CCC4C(C)(C)C(O)C(O[Si](C)(C)C(C)(C)C)=CC4(C)C3C=C1O[Si](C)(C)C(C)(C)C)C2	3174.1	Semi standard non polar	33892256
Yucalexin B9,2TBDMS,isomer #5	CC12C=CC3(CCC4C(C)(C)C(O)C(O[Si](C)(C)C(C)(C)C)=CC4(C)C3C=C1O[Si](C)(C)C(C)(C)C)C2	2868.7	Standard non polar	33892256
Yucalexin B9,3TBDMS,isomer #1	CC12C=CC3(CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)CC4(C)C3C=C1O[Si](C)(C)C(C)(C)C)C2	3363.6	Semi standard non polar	33892256
Yucalexin B9,3TBDMS,isomer #1	CC12C=CC3(CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)CC4(C)C3C=C1O[Si](C)(C)C(C)(C)C)C2	3074.8	Standard non polar	33892256
Yucalexin B9,3TBDMS,isomer #2	CC12C=CC3(CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC4(C)C3C=C1O[Si](C)(C)C(C)(C)C)C2	3289.7	Semi standard non polar	33892256
Yucalexin B9,3TBDMS,isomer #2	CC12C=CC3(CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC4(C)C3C=C1O[Si](C)(C)C(C)(C)C)C2	3057.6	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 B9 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uki-0090000000-9620083beeececdb3c3a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Yucalexin B9 GC-MS (1 TMS) - 70eV, Positive	splash10-00ea-1039000000-aef56b44330e2a738d94	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Yucalexin B9 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 B9 10V, Positive-QTOF	splash10-014i-0159000000-b7f3ced20a657ca2e2ca	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B9 20V, Positive-QTOF	splash10-014s-1392000000-5987c5c117c6ba2db7c7	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B9 40V, Positive-QTOF	splash10-0f8c-5891000000-ec73bf53066b1782ac1f	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B9 10V, Negative-QTOF	splash10-014i-0019000000-5f8bb7362fa1e48ad873	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B9 20V, Negative-QTOF	splash10-014i-0029000000-6ecdf2d2e2e27527f2f0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B9 40V, Negative-QTOF	splash10-000w-4090000000-4208f7dc4cb18f5c8e25	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B9 10V, Negative-QTOF	splash10-014i-0009000000-d337ec43015bf5d00be6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B9 20V, Negative-QTOF	splash10-014i-0029000000-687c4df24218fa9b122b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B9 40V, Negative-QTOF	splash10-015a-0095000000-7465cc8339003bb54e6e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B9 10V, Positive-QTOF	splash10-014j-0097000000-f6e9c721445073c4b49d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B9 20V, Positive-QTOF	splash10-0udj-0191000000-c2482ee5c1ddc0339a60	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B9 40V, Positive-QTOF	splash10-0f77-6691000000-369903ae60c2ca67036c	2021-09-23	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

FDB013221

KNApSAcK ID

Not Available

Chemspider ID

257362

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

291684

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 B9 (HMDB0034691)

MOL for HMDB0034691 (Yucalexin B9)

3D MOL for HMDB0034691 (Yucalexin B9)

3D SDF for HMDB0034691 (Yucalexin B9)

3D-SDF for HMDB0034691 (Yucalexin B9)

PDB for HMDB0034691 (Yucalexin B9)

3D PDB for HMDB0034691 (Yucalexin B9)

SMILES for HMDB0034691 (Yucalexin B9)

INCHI for HMDB0034691 (Yucalexin B9)

Structure for HMDB0034691 (Yucalexin B9)

3D Structure for HMDB0034691 (Yucalexin B9)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra