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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:52:49 UTC

Update Date

2022-03-07 02:55:02 UTC

HMDB ID

HMDB0036712

Secondary Accession Numbers

HMDB36712

Metabolite Identification

Common Name

Yucalexin B20

Description

Yucalexin B20 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 B20.

Structure

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

HMDB0036712
     RDKit          3D
Yucalexin B20
 53 56  0  0  0  0  0  0  0  0999 V2000
    4.9499    0.0444   -0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4663   -0.0615   -0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8023    0.7466   -1.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6476    1.2516   -1.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081    0.7141    0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7332    1.6789    1.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7651    1.6186    1.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3036    0.6148    0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7835    0.6175    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3839    0.6373    1.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2272    1.9315   -0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4496   -0.4868   -0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4365    0.0050   -1.5256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5082   -1.3119   -1.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9115   -1.8745   -2.4050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0856   -1.5442   -1.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6557   -0.7326    0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0945   -1.5268    1.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8326   -0.6618    0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4659   -1.3704   -1.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9582   -1.4860   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5790   -2.0678   -1.7760 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616    0.5816    0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2182    1.0651   -0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3715   -0.6892    0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3192   -0.1144   -1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1911    0.9076   -2.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0367    1.9276   -1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1259    1.4941    2.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    2.7036    0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1192    2.6300    0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1275    1.5205    2.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0243    1.0121   -0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7492    1.6597    1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7391    0.2958    2.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3165   -0.0008    1.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6397    2.1042   -1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3054    1.8420   -0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1056    2.7491    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0275   -1.1768    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3065    0.0899   -1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0005   -2.6407   -0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4994   -1.3505   -1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1373   -1.8243    1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567   -1.0525    2.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -2.4864    1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2766   -1.2023    1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0980   -2.3828   -1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421   -0.7326   -1.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1090   -2.0586    0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777   -3.0458   -1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9470   -0.1287    1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3103    1.5673    0.8584 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  1  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
 21 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
M  END


  Mrv0541 02241208102D          

 23 26  0  0  0  0            999 V2000
    1.1962   -1.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4531   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2885   -1.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309   -1.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1135   -0.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7011   -1.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5261   -2.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8559   -1.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6809   -1.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712    0.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309    1.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7733    0.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4337    1.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2885    0.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712    0.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962   -0.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8559   -0.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983   -0.1653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857   -0.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8559    0.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6809    0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1135    2.1445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 15  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  2  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036712

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CC3(CCC4C(C)(C)C(O)C(=O)CC4(C)C3CC1O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O3/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/h7-8,13-16,22-23H,5-6,9-11H2,1-4H3

> <INCHI_KEY>
RFHATUKAQMWSEN-UHFFFAOYSA-N

> <FORMULA>
C20H30O3

> <MOLECULAR_WEIGHT>
318.4504

> <EXACT_MASS>
318.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.32350117909892

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,12-dihydroxy-5,5,9,13-tetramethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadec-14-en-7-one

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
2.4897030903333333

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.139997393631422

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.974919256678682

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7820106875151612

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
90.40709999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,12-dihydroxy-5,5,9,13-tetramethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadec-14-en-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036712
     RDKit          3D
Yucalexin B20
 53 56  0  0  0  0  0  0  0  0999 V2000
    4.9499    0.0444   -0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4663   -0.0615   -0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8023    0.7466   -1.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6476    1.2516   -1.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081    0.7141    0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7332    1.6789    1.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7651    1.6186    1.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3036    0.6148    0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7835    0.6175    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3839    0.6373    1.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2272    1.9315   -0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4496   -0.4868   -0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4365    0.0050   -1.5256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5082   -1.3119   -1.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9115   -1.8745   -2.4050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0856   -1.5442   -1.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6557   -0.7326    0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0945   -1.5268    1.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8326   -0.6618    0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4659   -1.3704   -1.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9582   -1.4860   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5790   -2.0678   -1.7760 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616    0.5816    0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2182    1.0651   -0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3715   -0.6892    0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3192   -0.1144   -1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1911    0.9076   -2.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0367    1.9276   -1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1259    1.4941    2.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    2.7036    0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1192    2.6300    0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1275    1.5205    2.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0243    1.0121   -0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7492    1.6597    1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7391    0.2958    2.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3165   -0.0008    1.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6397    2.1042   -1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3054    1.8420   -0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1056    2.7491    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0275   -1.1768    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3065    0.0899   -1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0005   -2.6407   -0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4994   -1.3505   -1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1373   -1.8243    1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567   -1.0525    2.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -2.4864    1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2766   -1.2023    1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0980   -2.3828   -1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421   -0.7326   -1.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1090   -2.0586    0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777   -3.0458   -1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9470   -0.1287    1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3103    1.5673    0.8584 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  1  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
 21 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  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       2.233  -2.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.846  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.539  -2.617   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.924  -2.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.079  -0.463   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.309  -3.696   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.849  -4.003   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.464  -2.617   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.004  -2.926   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.693   1.693   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.924   2.463   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.310   1.693   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.543   2.617   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.539   1.077   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.693   0.153   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.693  -0.769   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.233  -0.154   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.464  -1.077   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.850  -0.309   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.080  -1.386   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.464   0.153   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.004   0.307   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.079   4.003   0.000  0.00  0.00           O+0
CONECT    1    2    8                                                       
CONECT    2    1    3    6   16                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4   15   21                                                  
CONECT    6    2    7                                                       
CONECT    7    6    8                                                       
CONECT    8    1    7    9   18                                             
CONECT    9    8                                                            
CONECT   10   11   15                                                       
CONECT   11   10   12   23                                                  
CONECT   12   11   13   21                                                  
CONECT   13   12                                                            
CONECT   14   15                                                            
CONECT   15    5   10   14   16                                             
CONECT   16    2   15   17                                                  
CONECT   17   16   18                                                       
CONECT   18    8   17   19                                                  
CONECT   19   18                                                            
CONECT   20   21                                                            
CONECT   21    5   12   20   22                                             
CONECT   22   21                                                            
CONECT   23   11                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   52    0
END

COMPND    HMDB0036712
HETATM    1  C1  UNL     1       4.950   0.044  -0.598  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.466  -0.061  -0.578  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.802   0.747  -1.641  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.648   1.252  -1.184  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.408   0.714   0.193  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.733   1.679   1.095  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.765   1.619   1.059  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.304   0.615   0.084  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.783   0.617   0.135  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.384   0.637   1.509  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.227   1.931  -0.536  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.450  -0.487  -0.641  1.00  0.00           C  
HETATM   13  O1  UNL     1      -4.437   0.005  -1.526  1.00  0.00           O  
HETATM   14  C13 UNL     1      -2.508  -1.312  -1.390  1.00  0.00           C  
HETATM   15  O2  UNL     1      -2.912  -1.874  -2.405  1.00  0.00           O  
HETATM   16  C14 UNL     1      -1.086  -1.544  -1.043  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.656  -0.733   0.165  1.00  0.00           C  
HETATM   18  C16 UNL     1      -1.095  -1.527   1.386  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.833  -0.662   0.183  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.466  -1.370  -1.024  1.00  0.00           C  
HETATM   21  C19 UNL     1       2.958  -1.486  -0.671  1.00  0.00           C  
HETATM   22  O3  UNL     1       3.579  -2.068  -1.776  1.00  0.00           O  
HETATM   23  C20 UNL     1       2.862   0.582   0.678  1.00  0.00           C  
HETATM   24  H1  UNL     1       5.218   1.065  -0.211  1.00  0.00           H  
HETATM   25  H2  UNL     1       5.371  -0.689   0.093  1.00  0.00           H  
HETATM   26  H3  UNL     1       5.319  -0.114  -1.624  1.00  0.00           H  
HETATM   27  H4  UNL     1       3.191   0.908  -2.644  1.00  0.00           H  
HETATM   28  H5  UNL     1       1.037   1.928  -1.759  1.00  0.00           H  
HETATM   29  H6  UNL     1       1.126   1.494   2.138  1.00  0.00           H  
HETATM   30  H7  UNL     1       1.129   2.704   0.844  1.00  0.00           H  
HETATM   31  H8  UNL     1      -1.119   2.630   0.697  1.00  0.00           H  
HETATM   32  H9  UNL     1      -1.127   1.520   2.078  1.00  0.00           H  
HETATM   33  H10 UNL     1      -1.024   1.012  -0.940  1.00  0.00           H  
HETATM   34  H11 UNL     1      -3.749   1.660   1.809  1.00  0.00           H  
HETATM   35  H12 UNL     1      -2.739   0.296   2.312  1.00  0.00           H  
HETATM   36  H13 UNL     1      -4.316  -0.001   1.565  1.00  0.00           H  
HETATM   37  H14 UNL     1      -2.640   2.104  -1.461  1.00  0.00           H  
HETATM   38  H15 UNL     1      -4.305   1.842  -0.733  1.00  0.00           H  
HETATM   39  H16 UNL     1      -3.106   2.749   0.211  1.00  0.00           H  
HETATM   40  H17 UNL     1      -4.028  -1.177   0.043  1.00  0.00           H  
HETATM   41  H18 UNL     1      -5.306   0.090  -1.095  1.00  0.00           H  
HETATM   42  H19 UNL     1      -1.000  -2.641  -0.789  1.00  0.00           H  
HETATM   43  H20 UNL     1      -0.499  -1.351  -1.937  1.00  0.00           H  
HETATM   44  H21 UNL     1      -2.137  -1.824   1.367  1.00  0.00           H  
HETATM   45  H22 UNL     1      -0.757  -1.052   2.334  1.00  0.00           H  
HETATM   46  H23 UNL     1      -0.498  -2.486   1.331  1.00  0.00           H  
HETATM   47  H24 UNL     1       1.277  -1.202   1.072  1.00  0.00           H  
HETATM   48  H25 UNL     1       1.098  -2.383  -1.156  1.00  0.00           H  
HETATM   49  H26 UNL     1       1.442  -0.733  -1.926  1.00  0.00           H  
HETATM   50  H27 UNL     1       3.109  -2.059   0.258  1.00  0.00           H  
HETATM   51  H28 UNL     1       3.678  -3.046  -1.669  1.00  0.00           H  
HETATM   52  H29 UNL     1       2.947  -0.129   1.503  1.00  0.00           H  
HETATM   53  H30 UNL     1       3.310   1.567   0.858  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   50
CONECT   22   51
CONECT   23   52   53
END

HMDB0036712
     RDKit          3D
Yucalexin B20
 53 56  0  0  0  0  0  0  0  0999 V2000
    4.9499    0.0444   -0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4663   -0.0615   -0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8023    0.7466   -1.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6476    1.2516   -1.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081    0.7141    0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7332    1.6789    1.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7651    1.6186    1.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3036    0.6148    0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7835    0.6175    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3839    0.6373    1.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2272    1.9315   -0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4496   -0.4868   -0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4365    0.0050   -1.5256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5082   -1.3119   -1.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9115   -1.8745   -2.4050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0856   -1.5442   -1.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6557   -0.7326    0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0945   -1.5268    1.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8326   -0.6618    0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4659   -1.3704   -1.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9582   -1.4860   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5790   -2.0678   -1.7760 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616    0.5816    0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2182    1.0651   -0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3715   -0.6892    0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3192   -0.1144   -1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1911    0.9076   -2.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0367    1.9276   -1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1259    1.4941    2.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    2.7036    0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1192    2.6300    0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1275    1.5205    2.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0243    1.0121   -0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7492    1.6597    1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7391    0.2958    2.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3165   -0.0008    1.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6397    2.1042   -1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3054    1.8420   -0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1056    2.7491    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0275   -1.1768    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3065    0.0899   -1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0005   -2.6407   -0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4994   -1.3505   -1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1373   -1.8243    1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567   -1.0525    2.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -2.4864    1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2766   -1.2023    1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0980   -2.3828   -1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421   -0.7326   -1.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1090   -2.0586    0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777   -3.0458   -1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9470   -0.1287    1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3103    1.5673    0.8584 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  1  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
 21 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
ent-3b,12a-Dihydroxy-15-beyeren-2-one	HMDB

Chemical Formula

C₂₀H₃₀O₃

Average Molecular Weight

318.4504

Monoisotopic Molecular Weight

318.219494826

IUPAC Name

6,12-dihydroxy-5,5,9,13-tetramethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadec-14-en-7-one

Traditional Name

6,12-dihydroxy-5,5,9,13-tetramethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadec-14-en-7-one

CAS Registry Number

119679-04-8

SMILES

CC12CC3(CCC4C(C)(C)C(O)C(=O)CC4(C)C3CC1O)C=C2

InChI Identifier

InChI=1S/C20H30O3/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/h7-8,13-16,22-23H,5-6,9-11H2,1-4H3

InChI Key

RFHATUKAQMWSEN-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

Not Available

Exogenous (HMDB: HMDB36712)

Food

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Process

Not Available

Role

Not Available

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	0.052 g/L	ALOGPS
logP	2.5	ALOGPS
logP	2.49	ChemAxon
logS	-3.8	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	0	ChemAxon
Refractivity	90.41 m³·mol⁻¹	ChemAxon
Polarizability	36.32 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]+	174.356	31661259
DarkChem	[M-H]-	167.778	31661259
DeepCCS	[M-2H]-	210.896	30932474
DeepCCS	[M+Na]+	186.123	30932474
AllCCS	[M+H]+	179.6	32859911
AllCCS	[M+H-H2O]+	176.7	32859911
AllCCS	[M+NH4]+	182.3	32859911
AllCCS	[M+Na]+	183.1	32859911
AllCCS	[M-H]-	185.1	32859911
AllCCS	[M+Na-2H]-	185.4	32859911
AllCCS	[M+HCOO]-	185.8	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.	6.28 minutes	32390414
Predicted by Siyang on May 30, 2022	14.1002 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.27 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2542.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	256.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	185.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	171.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	348.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	590.9 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	640.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	74.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1112.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	484.5 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	1443.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	392.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	445.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	238.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	288.3 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 B20	CC12CC3(CCC4C(C)(C)C(O)C(=O)CC4(C)C3CC1O)C=C2	2871.8	Standard polar	33892256
Yucalexin B20	CC12CC3(CCC4C(C)(C)C(O)C(=O)CC4(C)C3CC1O)C=C2	2412.3	Standard non polar	33892256
Yucalexin B20	CC12CC3(CCC4C(C)(C)C(O)C(=O)CC4(C)C3CC1O)C=C2	2520.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Yucalexin B20,1TMS,isomer #1	CC12C=CC3(CCC4C(C)(C)C(O[Si](C)(C)C)C(=O)CC4(C)C3CC1O)C2	2753.0	Semi standard non polar	33892256
Yucalexin B20,1TMS,isomer #2	CC12C=CC3(CCC4C(C)(C)C(O)C(=O)CC4(C)C3CC1O[Si](C)(C)C)C2	2747.0	Semi standard non polar	33892256
Yucalexin B20,1TMS,isomer #3	CC12C=CC3(CCC4C(C)(C)C(O)=C(O[Si](C)(C)C)CC4(C)C3CC1O)C2	2688.1	Semi standard non polar	33892256
Yucalexin B20,1TMS,isomer #4	CC12C=CC3(CCC4C(C)(C)C(O)C(O[Si](C)(C)C)=CC4(C)C3CC1O)C2	2697.7	Semi standard non polar	33892256
Yucalexin B20,2TMS,isomer #1	CC12C=CC3(CCC4C(C)(C)C(O[Si](C)(C)C)C(=O)CC4(C)C3CC1O[Si](C)(C)C)C2	2672.8	Semi standard non polar	33892256
Yucalexin B20,2TMS,isomer #2	CC12C=CC3(CCC4C(C)(C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)CC4(C)C3CC1O)C2	2685.9	Semi standard non polar	33892256
Yucalexin B20,2TMS,isomer #3	CC12C=CC3(CCC4C(C)(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC4(C)C3CC1O)C2	2674.6	Semi standard non polar	33892256
Yucalexin B20,2TMS,isomer #4	CC12C=CC3(CCC4C(C)(C)C(O)=C(O[Si](C)(C)C)CC4(C)C3CC1O[Si](C)(C)C)C2	2657.3	Semi standard non polar	33892256
Yucalexin B20,2TMS,isomer #5	CC12C=CC3(CCC4C(C)(C)C(O)C(O[Si](C)(C)C)=CC4(C)C3CC1O[Si](C)(C)C)C2	2636.1	Semi standard non polar	33892256
Yucalexin B20,3TMS,isomer #1	CC12C=CC3(CCC4C(C)(C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)CC4(C)C3CC1O[Si](C)(C)C)C2	2642.2	Semi standard non polar	33892256
Yucalexin B20,3TMS,isomer #1	CC12C=CC3(CCC4C(C)(C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)CC4(C)C3CC1O[Si](C)(C)C)C2	2601.2	Standard non polar	33892256
Yucalexin B20,3TMS,isomer #2	CC12C=CC3(CCC4C(C)(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC4(C)C3CC1O[Si](C)(C)C)C2	2628.6	Semi standard non polar	33892256
Yucalexin B20,3TMS,isomer #2	CC12C=CC3(CCC4C(C)(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC4(C)C3CC1O[Si](C)(C)C)C2	2569.5	Standard non polar	33892256
Yucalexin B20,1TBDMS,isomer #1	CC12C=CC3(CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)C(=O)CC4(C)C3CC1O)C2	2987.5	Semi standard non polar	33892256
Yucalexin B20,1TBDMS,isomer #2	CC12C=CC3(CCC4C(C)(C)C(O)C(=O)CC4(C)C3CC1O[Si](C)(C)C(C)(C)C)C2	2995.5	Semi standard non polar	33892256
Yucalexin B20,1TBDMS,isomer #3	CC12C=CC3(CCC4C(C)(C)C(O)=C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CC1O)C2	2941.7	Semi standard non polar	33892256
Yucalexin B20,1TBDMS,isomer #4	CC12C=CC3(CCC4C(C)(C)C(O)C(O[Si](C)(C)C(C)(C)C)=CC4(C)C3CC1O)C2	2960.3	Semi standard non polar	33892256
Yucalexin B20,2TBDMS,isomer #1	CC12C=CC3(CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)C(=O)CC4(C)C3CC1O[Si](C)(C)C(C)(C)C)C2	3169.2	Semi standard non polar	33892256
Yucalexin B20,2TBDMS,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)C3CC1O)C2	3169.3	Semi standard non polar	33892256
Yucalexin B20,2TBDMS,isomer #3	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)C3CC1O)C2	3153.5	Semi standard non polar	33892256
Yucalexin B20,2TBDMS,isomer #4	CC12C=CC3(CCC4C(C)(C)C(O)=C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CC1O[Si](C)(C)C(C)(C)C)C2	3131.7	Semi standard non polar	33892256
Yucalexin B20,2TBDMS,isomer #5	CC12C=CC3(CCC4C(C)(C)C(O)C(O[Si](C)(C)C(C)(C)C)=CC4(C)C3CC1O[Si](C)(C)C(C)(C)C)C2	3139.4	Semi standard non polar	33892256
Yucalexin B20,3TBDMS,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)C3CC1O[Si](C)(C)C(C)(C)C)C2	3319.9	Semi standard non polar	33892256
Yucalexin B20,3TBDMS,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)C3CC1O[Si](C)(C)C(C)(C)C)C2	3236.5	Standard non polar	33892256
Yucalexin B20,3TBDMS,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)C3CC1O[Si](C)(C)C(C)(C)C)C2	3291.1	Semi standard non polar	33892256
Yucalexin B20,3TBDMS,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)C3CC1O[Si](C)(C)C(C)(C)C)C2	3156.7	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 B20 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-1092000000-b174077e2f0ab68f366b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Yucalexin B20 GC-MS (2 TMS) - 70eV, Positive	splash10-0092-3055900000-044117c7096f41eec5ab	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Yucalexin B20 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 B20 10V, Positive-QTOF	splash10-0uxr-0019000000-57589c345273934bb096	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B20 20V, Positive-QTOF	splash10-0uxr-2589000000-c9eafbec536a87495e12	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B20 40V, Positive-QTOF	splash10-008c-3690000000-9e9bdee36d130dfa18f1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B20 10V, Negative-QTOF	splash10-014i-0029000000-27f8b844d2f0894d17e7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B20 20V, Negative-QTOF	splash10-014i-0059000000-5019871ff7d9904b5b35	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B20 40V, Negative-QTOF	splash10-0f79-5093000000-f1946cc5e96dbedb92aa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B20 10V, Negative-QTOF	splash10-014i-0009000000-062ad2a35e11d303cf23	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B20 20V, Negative-QTOF	splash10-014i-0009000000-4541606449453935eb9b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B20 40V, Negative-QTOF	splash10-014i-0039000000-1e93481f03f6d1443807	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B20 10V, Positive-QTOF	splash10-014i-0029000000-944ad79a9aa84027d0e9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B20 20V, Positive-QTOF	splash10-0udi-1294000000-93a6e24363620ed95309	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yucalexin B20 40V, Positive-QTOF	splash10-0ukc-4491000000-d834644db1c7b0265a94	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
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

FDB015648

KNApSAcK ID

Not Available

Chemspider ID

35014218

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14191192

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 B20 (HMDB0036712)

MOL for HMDB0036712 (Yucalexin B20)

3D MOL for HMDB0036712 (Yucalexin B20)

3D SDF for HMDB0036712 (Yucalexin B20)

3D-SDF for HMDB0036712 (Yucalexin B20)

PDB for HMDB0036712 (Yucalexin B20)

3D PDB for HMDB0036712 (Yucalexin B20)

SMILES for HMDB0036712 (Yucalexin B20)

INCHI for HMDB0036712 (Yucalexin B20)

Structure for HMDB0036712 (Yucalexin B20)

3D Structure for HMDB0036712 (Yucalexin B20)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra