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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:54:31 UTC

Update Date

2022-03-07 02:55:02 UTC

HMDB ID

HMDB0036739

Secondary Accession Numbers

HMDB36739

Metabolite Identification

Common Name

Yuccaol C

Description

Yuccaol C belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Yuccaol C has been detected, but not quantified in, fruits. This could make yuccaol C a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Yuccaol C.

Structure

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


  Mrv0541 02241216372D          

 40 45  0  0  0  0            999 V2000
   -1.3200   -2.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200   -2.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0346   -3.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5285   -3.2983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3786   -2.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3786   -2.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3786   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0282   -0.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087   -0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0387   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7534   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0387   -2.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7534   -2.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4639   -2.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4639   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0346   -1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7492   -2.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7492   -2.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1786   -0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7534   -3.2983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0932   -3.2983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4639   -3.2983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0346   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7492   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7492    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0346    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0346    1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7492    2.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4639    1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4639    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7492    2.8860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0282   -0.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7429    0.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4574   -0.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4574   -0.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7429   -1.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1721    0.3545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4639    3.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200    2.0614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1786    2.0614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
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 31 38  1  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 37  1  0  0  0  0
 35 36  1  0  0  0  0
M  END

HMDB0036739
     RDKit          3D
Yuccaol C
 62 67  0  0  0  0  0  0  0  0999 V2000
    6.2719    3.8077   -1.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0804    2.4399   -1.6419 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1026    1.7635   -0.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3271    1.3864    0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5581    1.7048    0.9557 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3533    0.7040    1.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1290    0.3606    0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1377   -0.3769    1.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9282   -0.6906    0.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0328   -1.4350    1.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2990   -2.0203    2.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6722   -2.7222    3.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2646   -3.2836    4.8374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9514   -2.8350    3.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2620   -2.2354    1.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3313   -1.5367    1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9835   -0.9528    0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3540   -1.5329    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2135   -1.4056   -0.7972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4677   -2.2244    1.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4138   -1.2502   -1.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926   -2.4028   -1.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8388   -3.5348   -0.9711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4255   -2.4724   -3.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4939   -1.3471   -3.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0357   -1.3542   -5.1825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0192   -0.1699   -3.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4834   -0.1131   -2.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0497    0.9257   -1.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0226    0.5553    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2237    1.0567    0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4276    1.3508    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5265    1.7791    0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4415    1.9324    2.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5171    2.3616    3.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2407    1.6432    2.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1433    1.2135    2.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9052    0.7392   -0.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8862    1.4304   -1.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6283    1.8112   -2.8649 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3317    4.0365   -1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6283    4.3740   -1.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    4.1880   -2.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2717    2.2032    0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5464    0.4131    2.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063   -0.7181    2.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6447   -0.3641   -0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2928   -1.9544    3.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0998   -4.2267    4.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6763   -3.3832    3.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3477   -2.2305   -5.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0612    0.7042   -3.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1413    0.9823    0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4764    1.2469   -0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4493    1.9975    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2100    1.7909    3.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2128    0.9956    2.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9974    0.5207   -1.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3529    2.3920   -3.3232 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
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  9 10  1  0
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 11 12  1  0
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 18 20  1  0
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 21 22  2  0
 22 23  1  0
 22 24  1  0
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 25 26  1  0
 25 27  1  0
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 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
  7 38  1  0
 38 39  2  0
 39 40  1  0
 39  3  1  0
 16 10  1  0
 30 17  1  0
 37 31  1  0
 20 15  1  0
 28 21  1  0
  1 41  1  0
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 11 48  1  0
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 23 51  1  0
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 32 56  1  0
 33 57  1  0
 35 58  1  0
 36 59  1  0
 37 60  1  0
 38 61  1  0
 40 62  1  0
M  END


  Mrv0541 02241216372D          

 40 45  0  0  0  0            999 V2000
   -1.3200   -2.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200   -2.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0346   -3.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5285   -3.2983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3786   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0282   -0.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087   -0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0387   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7534   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 28  2  0  0  0  0
 27 39  1  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  2  0  0  0  0
 29 40  1  0  0  0  0
 31 38  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 37  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036739

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C(\C=C\C2=CC(O)=CC3=C2C2(C(OC4=C2C(O)=CC(O)=C4)C2=CC=C(O)C=C2)C(=O)O3)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H22O10/c1-38-27-21(35)8-14(9-22(27)36)2-3-16-10-18(32)12-23-25(16)30(29(37)40-23)26-20(34)11-19(33)13-24(26)39-28(30)15-4-6-17(31)7-5-15/h2-13,28,31-36H,1H3/b3-2+

> <INCHI_KEY>
UMQRRGZFEXVPFD-NSCUHMNNSA-N

> <FORMULA>
C30H22O10

> <MOLECULAR_WEIGHT>
542.4897

> <EXACT_MASS>
542.121296924

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
52.884906604464646

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(E)-2-(3,5-dihydroxy-4-methoxyphenyl)ethenyl]-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-2H,2'H-3,3'-spirobi[[1]benzofuran]-2-one

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
4.899558020333333

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.009541954586933

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.526751218820031

> <JCHEM_PKA_STRONGEST_BASIC>
-4.638929586084234

> <JCHEM_POLAR_SURFACE_AREA>
166.14000000000001

> <JCHEM_REFRACTIVITY>
142.96710000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(E)-2-(3,5-dihydroxy-4-methoxyphenyl)ethenyl]-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-2'H-3,3'-spirobi[[1]benzofuran]-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036739
     RDKit          3D
Yuccaol C
 62 67  0  0  0  0  0  0  0  0999 V2000
    6.2719    3.8077   -1.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0804    2.4399   -1.6419 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1026    1.7635   -0.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3271    1.3864    0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5581    1.7048    0.9557 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3533    0.7040    1.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1290    0.3606    0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1377   -0.3769    1.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9282   -0.6906    0.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0328   -1.4350    1.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2990   -2.0203    2.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6722   -2.7222    3.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2646   -3.2836    4.8374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9514   -2.8350    3.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2620   -2.2354    1.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3313   -1.5367    1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9835   -0.9528    0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3540   -1.5329    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2135   -1.4056   -0.7972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4677   -2.2244    1.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4138   -1.2502   -1.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926   -2.4028   -1.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8388   -3.5348   -0.9711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4255   -2.4724   -3.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4939   -1.3471   -3.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0357   -1.3542   -5.1825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0192   -0.1699   -3.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4834   -0.1131   -2.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0497    0.9257   -1.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0226    0.5553    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2237    1.0567    0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4276    1.3508    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5265    1.7791    0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4415    1.9324    2.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5171    2.3616    3.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2407    1.6432    2.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1433    1.2135    2.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9052    0.7392   -0.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8862    1.4304   -1.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6283    1.8112   -2.8649 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3317    4.0365   -1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6283    4.3740   -1.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    4.1880   -2.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2717    2.2032    0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5464    0.4131    2.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063   -0.7181    2.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6447   -0.3641   -0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2928   -1.9544    3.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0998   -4.2267    4.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6763   -3.3832    3.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4565   -4.3797   -1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0281   -3.4205   -3.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3477   -2.2305   -5.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0612    0.7042   -3.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1413    0.9823    0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4764    1.2469   -0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4493    1.9975    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2100    1.7909    3.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1613    1.7619    3.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2128    0.9956    2.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9974    0.5207   -1.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3529    2.3920   -3.3232 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
  7 38  1  0
 38 39  2  0
 39 40  1  0
 39  3  1  0
 16 10  1  0
 30 17  1  0
 37 31  1  0
 20 15  1  0
 28 21  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  5 44  1  0
  6 45  1  0
  8 46  1  0
  9 47  1  0
 11 48  1  0
 13 49  1  0
 14 50  1  0
 23 51  1  0
 24 52  1  0
 26 53  1  0
 27 54  1  0
 30 55  1  0
 32 56  1  0
 33 57  1  0
 35 58  1  0
 36 59  1  0
 37 60  1  0
 38 61  1  0
 40 62  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      -2.464  -3.848   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.464  -5.387   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.798  -6.157   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.987  -6.157   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.707  -5.387   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.707  -3.848   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.707  -2.309   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.053  -1.647   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.256  -1.539   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.806  -2.309   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.140  -1.539   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.806  -3.848   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.140  -4.618   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.466  -3.848   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.466  -2.309   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.798  -3.078   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.132  -3.848   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.132  -5.387   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.800  -1.539   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.140  -6.157   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.041  -6.157   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -6.466  -6.157   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.798  -1.539   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.132  -0.769   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.132   0.769   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.798   1.539   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.798   3.078   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.132   3.848   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.466   3.078   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.466   1.539   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.132   5.387   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.053  -0.108   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.387   0.662   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.720  -0.108   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.720  -1.647   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.387  -2.417   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.055   0.662   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -6.466   6.157   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.464   3.848   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -7.800   3.848   0.000  0.00  0.00           O+0
CONECT    1    2    6   16                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2   18                                                       
CONECT    4    2    5                                                       
CONECT    5    4    6   21                                                  
CONECT    6    1    5    7   12                                             
CONECT    7    6    8    9                                                  
CONECT    8    7   32   36                                                  
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10   15                                                       
CONECT   12    6   10   13                                                  
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   11   14   19                                                  
CONECT   16    1   17   23                                                  
CONECT   17   16   18                                                       
CONECT   18    3   17   22                                                  
CONECT   19   15                                                            
CONECT   20   13                                                            
CONECT   21    5                                                            
CONECT   22   18                                                            
CONECT   23   16   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   39                                                  
CONECT   28   27   29   31                                                  
CONECT   29   28   30   40                                                  
CONECT   30   25   29                                                       
CONECT   31   28   38                                                       
CONECT   32    8   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36    8   35                                                       
CONECT   37   34                                                            
CONECT   38   31                                                            
CONECT   39   27                                                            
CONECT   40   29                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   90    0
END

COMPND    HMDB0036739
HETATM    1  C1  UNL     1       6.272   3.808  -1.769  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.080   2.440  -1.642  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.103   1.763  -0.962  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.327   1.386   0.342  1.00  0.00           C  
HETATM    5  O2  UNL     1       6.558   1.705   0.956  1.00  0.00           O  
HETATM    6  C4  UNL     1       4.353   0.704   1.039  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.129   0.361   0.505  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.138  -0.377   1.280  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.928  -0.691   0.904  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.033  -1.435   1.706  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.299  -2.020   2.910  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.672  -2.722   3.635  1.00  0.00           C  
HETATM   13  O3  UNL     1      -0.265  -3.284   4.837  1.00  0.00           O  
HETATM   14  C11 UNL     1      -1.951  -2.835   3.160  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.262  -2.235   1.941  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.331  -1.537   1.209  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.984  -0.953   0.050  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.354  -1.533   0.084  1.00  0.00           C  
HETATM   19  O4  UNL     1      -4.213  -1.406  -0.797  1.00  0.00           O  
HETATM   20  O5  UNL     1      -3.468  -2.224   1.264  1.00  0.00           O  
HETATM   21  C16 UNL     1      -1.414  -1.250  -1.261  1.00  0.00           C  
HETATM   22  C17 UNL     1      -0.893  -2.403  -1.791  1.00  0.00           C  
HETATM   23  O6  UNL     1      -0.839  -3.535  -0.971  1.00  0.00           O  
HETATM   24  C18 UNL     1      -0.426  -2.472  -3.092  1.00  0.00           C  
HETATM   25  C19 UNL     1      -0.494  -1.347  -3.858  1.00  0.00           C  
HETATM   26  O7  UNL     1      -0.036  -1.354  -5.182  1.00  0.00           O  
HETATM   27  C20 UNL     1      -1.019  -0.170  -3.339  1.00  0.00           C  
HETATM   28  C21 UNL     1      -1.483  -0.113  -2.034  1.00  0.00           C  
HETATM   29  O8  UNL     1      -2.050   0.926  -1.268  1.00  0.00           O  
HETATM   30  C22 UNL     1      -2.023   0.555   0.090  1.00  0.00           C  
HETATM   31  C23 UNL     1      -3.224   1.057   0.769  1.00  0.00           C  
HETATM   32  C24 UNL     1      -4.428   1.351   0.174  1.00  0.00           C  
HETATM   33  C25 UNL     1      -5.526   1.779   0.879  1.00  0.00           C  
HETATM   34  C26 UNL     1      -5.442   1.932   2.255  1.00  0.00           C  
HETATM   35  O9  UNL     1      -6.517   2.362   3.010  1.00  0.00           O  
HETATM   36  C27 UNL     1      -4.241   1.643   2.862  1.00  0.00           C  
HETATM   37  C28 UNL     1      -3.143   1.214   2.157  1.00  0.00           C  
HETATM   38  C29 UNL     1       2.905   0.739  -0.803  1.00  0.00           C  
HETATM   39  C30 UNL     1       3.886   1.430  -1.515  1.00  0.00           C  
HETATM   40  O10 UNL     1       3.628   1.811  -2.865  1.00  0.00           O  
HETATM   41  H1  UNL     1       7.332   4.037  -1.462  1.00  0.00           H  
HETATM   42  H2  UNL     1       5.628   4.374  -1.074  1.00  0.00           H  
HETATM   43  H3  UNL     1       6.075   4.188  -2.794  1.00  0.00           H  
HETATM   44  H4  UNL     1       7.272   2.203   0.447  1.00  0.00           H  
HETATM   45  H5  UNL     1       4.546   0.413   2.060  1.00  0.00           H  
HETATM   46  H6  UNL     1       2.406  -0.718   2.297  1.00  0.00           H  
HETATM   47  H7  UNL     1       0.645  -0.364  -0.100  1.00  0.00           H  
HETATM   48  H8  UNL     1       1.293  -1.954   3.311  1.00  0.00           H  
HETATM   49  H9  UNL     1       0.100  -4.227   4.829  1.00  0.00           H  
HETATM   50  H10 UNL     1      -2.676  -3.383   3.747  1.00  0.00           H  
HETATM   51  H11 UNL     1      -0.456  -4.380  -1.353  1.00  0.00           H  
HETATM   52  H12 UNL     1      -0.028  -3.420  -3.444  1.00  0.00           H  
HETATM   53  H13 UNL     1       0.348  -2.230  -5.553  1.00  0.00           H  
HETATM   54  H14 UNL     1      -1.061   0.704  -3.963  1.00  0.00           H  
HETATM   55  H15 UNL     1      -1.141   0.982   0.622  1.00  0.00           H  
HETATM   56  H16 UNL     1      -4.476   1.247  -0.924  1.00  0.00           H  
HETATM   57  H17 UNL     1      -6.449   1.997   0.369  1.00  0.00           H  
HETATM   58  H18 UNL     1      -7.210   1.791   3.432  1.00  0.00           H  
HETATM   59  H19 UNL     1      -4.161   1.762   3.941  1.00  0.00           H  
HETATM   60  H20 UNL     1      -2.213   0.996   2.657  1.00  0.00           H  
HETATM   61  H21 UNL     1       1.997   0.521  -1.301  1.00  0.00           H  
HETATM   62  H22 UNL     1       4.353   2.392  -3.323  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3
CONECT    3    4    4   39
CONECT    4    5    6
CONECT    5   44
CONECT    6    7    7   45
CONECT    7    8   38
CONECT    8    9    9   46
CONECT    9   10   47
CONECT   10   11   11   16
CONECT   11   12   48
CONECT   12   13   14   14
CONECT   13   49
CONECT   14   15   50
CONECT   15   16   16   20
CONECT   16   17
CONECT   17   18   21   30
CONECT   18   19   19   20
CONECT   21   22   22   28
CONECT   22   23   24
CONECT   23   51
CONECT   24   25   25   52
CONECT   25   26   27
CONECT   26   53
CONECT   27   28   28   54
CONECT   28   29
CONECT   29   30
CONECT   30   31   55
CONECT   31   32   32   37
CONECT   32   33   56
CONECT   33   34   34   57
CONECT   34   35   36
CONECT   35   58
CONECT   36   37   37   59
CONECT   37   60
CONECT   38   39   39   61
CONECT   39   40
CONECT   40   62
END

HMDB0036739
     RDKit          3D
Yuccaol C
 62 67  0  0  0  0  0  0  0  0999 V2000
    6.2719    3.8077   -1.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0804    2.4399   -1.6419 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1026    1.7635   -0.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3271    1.3864    0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5581    1.7048    0.9557 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3533    0.7040    1.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1290    0.3606    0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1377   -0.3769    1.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9282   -0.6906    0.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0328   -1.4350    1.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2990   -2.0203    2.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6722   -2.7222    3.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2646   -3.2836    4.8374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9514   -2.8350    3.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2620   -2.2354    1.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3313   -1.5367    1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9835   -0.9528    0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3540   -1.5329    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2135   -1.4056   -0.7972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4677   -2.2244    1.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4138   -1.2502   -1.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926   -2.4028   -1.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8388   -3.5348   -0.9711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4255   -2.4724   -3.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4939   -1.3471   -3.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0357   -1.3542   -5.1825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0192   -0.1699   -3.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4834   -0.1131   -2.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0497    0.9257   -1.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0226    0.5553    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2237    1.0567    0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4276    1.3508    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5265    1.7791    0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4415    1.9324    2.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5171    2.3616    3.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2407    1.6432    2.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1433    1.2135    2.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9052    0.7392   -0.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8862    1.4304   -1.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6283    1.8112   -2.8649 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3317    4.0365   -1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6283    4.3740   -1.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    4.1880   -2.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2717    2.2032    0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5464    0.4131    2.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063   -0.7181    2.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6447   -0.3641   -0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2928   -1.9544    3.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0998   -4.2267    4.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6763   -3.3832    3.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4565   -4.3797   -1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0281   -3.4205   -3.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3477   -2.2305   -5.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0612    0.7042   -3.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1413    0.9823    0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4764    1.2469   -0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4493    1.9975    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2100    1.7909    3.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1613    1.7619    3.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2128    0.9956    2.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9974    0.5207   -1.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3529    2.3920   -3.3232 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
  7 38  1  0
 38 39  2  0
 39 40  1  0
 39  3  1  0
 16 10  1  0
 30 17  1  0
 37 31  1  0
 20 15  1  0
 28 21  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  5 44  1  0
  6 45  1  0
  8 46  1  0
  9 47  1  0
 11 48  1  0
 13 49  1  0
 14 50  1  0
 23 51  1  0
 24 52  1  0
 26 53  1  0
 27 54  1  0
 30 55  1  0
 32 56  1  0
 33 57  1  0
 35 58  1  0
 36 59  1  0
 37 60  1  0
 38 61  1  0
 40 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Yuccaol C	MeSH

Chemical Formula

C₃₀H₂₂O₁₀

Average Molecular Weight

542.4897

Monoisotopic Molecular Weight

542.121296924

IUPAC Name

4-[(E)-2-(3,5-dihydroxy-4-methoxyphenyl)ethenyl]-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-2H,2'H-3,3'-spirobi[[1]benzofuran]-2-one

Traditional Name

4-[(E)-2-(3,5-dihydroxy-4-methoxyphenyl)ethenyl]-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-2'H-3,3'-spirobi[[1]benzofuran]-2-one

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C(\C=C\C2=CC(O)=CC3=C2C2(C(OC4=C2C(O)=CC(O)=C4)C2=CC=C(O)C=C2)C(=O)O3)C=C1O

InChI Identifier

InChI=1S/C30H22O10/c1-38-27-21(35)8-14(9-22(27)36)2-3-16-10-18(32)12-23-25(16)30(29(37)40-23)26-20(34)11-19(33)13-24(26)39-28(30)15-4-6-17(31)7-5-15/h2-13,28,31-36H,1H3/b3-2+

InChI Key

UMQRRGZFEXVPFD-NSCUHMNNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Stilbene
Methoxyphenol
Benzofuran
Coumaran
Phenol ether
Resorcinol
Phenoxy compound
Styrene
Methoxybenzene
Anisole
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Carboxylic acid ester
Lactone
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Ether
Carboxylic acid derivative
Oxacycle
Polyol
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0036739)
Cell membrane (HMDB: HMDB0036739)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036739)

Source

Exogenous

Exogenous (HMDB: HMDB0036739)

Food

Food (HMDB: HMDB0036739)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0036739)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0036739)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	212 - 213 °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	0.0075 g/L	ALOGPS
logP	4.23	ALOGPS
logP	4.9	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	8.53	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	142.97 m³·mol⁻¹	ChemAxon
Polarizability	52.88 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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
DeepCCS	[M+H]+	209.951	30932474
DeepCCS	[M-H]-	208.125	30932474
DeepCCS	[M-2H]-	241.367	30932474
DeepCCS	[M+Na]+	215.691	30932474
AllCCS	[M+H]+	229.6	32859911
AllCCS	[M+H-H2O]+	227.7	32859911
AllCCS	[M+NH4]+	231.3	32859911
AllCCS	[M+Na]+	231.7	32859911
AllCCS	[M-H]-	217.6	32859911
AllCCS	[M+Na-2H]-	218.1	32859911
AllCCS	[M+HCOO]-	218.9	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.	6.76 minutes	32390414
Predicted by Siyang on May 30, 2022	12.8123 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.52 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2104.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	179.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	181.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	142.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	193.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	812.0 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	511.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	280.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1014.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	487.9 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	1400.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	359.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	418.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	321.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	313.8 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	98.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Yuccaol C	COC1=C(O)C=C(\C=C\C2=CC(O)=CC3=C2C2(C(OC4=C2C(O)=CC(O)=C4)C2=CC=C(O)C=C2)C(=O)O3)C=C1O	8051.9	Standard polar	33892256
Yuccaol C	COC1=C(O)C=C(\C=C\C2=CC(O)=CC3=C2C2(C(OC4=C2C(O)=CC(O)=C4)C2=CC=C(O)C=C2)C(=O)O3)C=C1O	4236.0	Standard non polar	33892256
Yuccaol C	COC1=C(O)C=C(\C=C\C2=CC(O)=CC3=C2C2(C(OC4=C2C(O)=CC(O)=C4)C2=CC=C(O)C=C2)C(=O)O3)C=C1O	5445.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Yuccaol C,1TMS,isomer #1	COC1=C(O)C=C(/C=C/C2=CC(O)=CC3=C2C2(C(=O)O3)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C	5137.7	Semi standard non polar	33892256
Yuccaol C,1TMS,isomer #2	COC1=C(O)C=C(/C=C/C2=CC(O[Si](C)(C)C)=CC3=C2C2(C(=O)O3)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C=C2)C=C1O	5183.3	Semi standard non polar	33892256
Yuccaol C,1TMS,isomer #3	COC1=C(O)C=C(/C=C/C2=CC(O)=CC3=C2C2(C(=O)O3)C3=C(O[Si](C)(C)C)C=C(O)C=C3OC2C2=CC=C(O)C=C2)C=C1O	5154.3	Semi standard non polar	33892256
Yuccaol C,1TMS,isomer #4	COC1=C(O)C=C(/C=C/C2=CC(O)=CC3=C2C2(C(=O)O3)C3=C(O)C=C(O[Si](C)(C)C)C=C3OC2C2=CC=C(O)C=C2)C=C1O	5184.6	Semi standard non polar	33892256
Yuccaol C,1TMS,isomer #5	COC1=C(O)C=C(/C=C/C2=CC(O)=CC3=C2C2(C(=O)O3)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O	5132.4	Semi standard non polar	33892256
Yuccaol C,2TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=C(/C=C/C2=CC(O)=CC3=C2C2(C(=O)O3)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C	5081.2	Semi standard non polar	33892256
Yuccaol C,2TMS,isomer #10	COC1=C(O)C=C(/C=C/C2=CC(O)=CC3=C2C2(C(=O)O3)C3=C(O[Si](C)(C)C)C=C(O)C=C3OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O	5016.0	Semi standard non polar	33892256
Yuccaol C,2TMS,isomer #11	COC1=C(O)C=C(/C=C/C2=CC(O)=CC3=C2C2(C(=O)O3)C3=C(O)C=C(O[Si](C)(C)C)C=C3OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O	5027.8	Semi standard non polar	33892256
Yuccaol C,2TMS,isomer #2	COC1=C(O)C=C(/C=C/C2=CC(O[Si](C)(C)C)=CC3=C2C2(C(=O)O3)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C	5028.7	Semi standard non polar	33892256
Yuccaol C,2TMS,isomer #3	COC1=C(O)C=C(/C=C/C2=CC(O)=CC3=C2C2(C(=O)O3)C3=C(O[Si](C)(C)C)C=C(O)C=C3OC2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C	5039.0	Semi standard non polar	33892256
Yuccaol C,2TMS,isomer #4	COC1=C(O)C=C(/C=C/C2=CC(O)=CC3=C2C2(C(=O)O3)C3=C(O)C=C(O[Si](C)(C)C)C=C3OC2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C	5025.8	Semi standard non polar	33892256
Yuccaol C,2TMS,isomer #5	COC1=C(O)C=C(/C=C/C2=CC(O)=CC3=C2C2(C(=O)O3)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O[Si](C)(C)C	4994.9	Semi standard non polar	33892256
Yuccaol C,2TMS,isomer #6	COC1=C(O)C=C(/C=C/C2=CC(O[Si](C)(C)C)=CC3=C2C2(C(=O)O3)C3=C(O[Si](C)(C)C)C=C(O)C=C3OC2C2=CC=C(O)C=C2)C=C1O	5048.6	Semi standard non polar	33892256
Yuccaol C,2TMS,isomer #7	COC1=C(O)C=C(/C=C/C2=CC(O[Si](C)(C)C)=CC3=C2C2(C(=O)O3)C3=C(O)C=C(O[Si](C)(C)C)C=C3OC2C2=CC=C(O)C=C2)C=C1O	5057.7	Semi standard non polar	33892256
Yuccaol C,2TMS,isomer #8	COC1=C(O)C=C(/C=C/C2=CC(O[Si](C)(C)C)=CC3=C2C2(C(=O)O3)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O	5033.4	Semi standard non polar	33892256
Yuccaol C,2TMS,isomer #9	COC1=C(O)C=C(/C=C/C2=CC(O)=CC3=C2C2(C(=O)O3)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3OC2C2=CC=C(O)C=C2)C=C1O	5036.8	Semi standard non polar	33892256
Yuccaol C,3TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=C(/C=C/C2=CC(O[Si](C)(C)C)=CC3=C2C2(C(=O)O3)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C	4952.0	Semi standard non polar	33892256
Yuccaol C,3TMS,isomer #10	COC1=C(O)C=C(/C=C/C2=CC(O)=CC3=C2C2(C(=O)O3)C3=C(O)C=C(O[Si](C)(C)C)C=C3OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O[Si](C)(C)C	4895.3	Semi standard non polar	33892256
Yuccaol C,3TMS,isomer #11	COC1=C(O)C=C(/C=C/C2=CC(O[Si](C)(C)C)=CC3=C2C2(C(=O)O3)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3OC2C2=CC=C(O)C=C2)C=C1O	4943.4	Semi standard non polar	33892256
Yuccaol C,3TMS,isomer #12	COC1=C(O)C=C(/C=C/C2=CC(O[Si](C)(C)C)=CC3=C2C2(C(=O)O3)C3=C(O[Si](C)(C)C)C=C(O)C=C3OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O	4912.7	Semi standard non polar	33892256
Yuccaol C,3TMS,isomer #13	COC1=C(O)C=C(/C=C/C2=CC(O[Si](C)(C)C)=CC3=C2C2(C(=O)O3)C3=C(O)C=C(O[Si](C)(C)C)C=C3OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O	4995.6	Semi standard non polar	33892256
Yuccaol C,3TMS,isomer #14	COC1=C(O)C=C(/C=C/C2=CC(O)=CC3=C2C2(C(=O)O3)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O	4910.7	Semi standard non polar	33892256
Yuccaol C,3TMS,isomer #2	COC1=C(O[Si](C)(C)C)C=C(/C=C/C2=CC(O)=CC3=C2C2(C(=O)O3)C3=C(O[Si](C)(C)C)C=C(O)C=C3OC2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C	4972.0	Semi standard non polar	33892256
Yuccaol C,3TMS,isomer #3	COC1=C(O[Si](C)(C)C)C=C(/C=C/C2=CC(O)=CC3=C2C2(C(=O)O3)C3=C(O)C=C(O[Si](C)(C)C)C=C3OC2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C	4951.3	Semi standard non polar	33892256
Yuccaol C,3TMS,isomer #4	COC1=C(O[Si](C)(C)C)C=C(/C=C/C2=CC(O)=CC3=C2C2(C(=O)O3)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O[Si](C)(C)C	4932.3	Semi standard non polar	33892256
Yuccaol C,3TMS,isomer #5	COC1=C(O)C=C(/C=C/C2=CC(O[Si](C)(C)C)=CC3=C2C2(C(=O)O3)C3=C(O[Si](C)(C)C)C=C(O)C=C3OC2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C	4912.0	Semi standard non polar	33892256
Yuccaol C,3TMS,isomer #6	COC1=C(O)C=C(/C=C/C2=CC(O[Si](C)(C)C)=CC3=C2C2(C(=O)O3)C3=C(O)C=C(O[Si](C)(C)C)C=C3OC2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C	4921.5	Semi standard non polar	33892256
Yuccaol C,3TMS,isomer #7	COC1=C(O)C=C(/C=C/C2=CC(O[Si](C)(C)C)=CC3=C2C2(C(=O)O3)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O[Si](C)(C)C	4896.2	Semi standard non polar	33892256
Yuccaol C,3TMS,isomer #8	COC1=C(O)C=C(/C=C/C2=CC(O)=CC3=C2C2(C(=O)O3)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3OC2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C	4907.6	Semi standard non polar	33892256
Yuccaol C,3TMS,isomer #9	COC1=C(O)C=C(/C=C/C2=CC(O)=CC3=C2C2(C(=O)O3)C3=C(O[Si](C)(C)C)C=C(O)C=C3OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O[Si](C)(C)C	4888.1	Semi standard non polar	33892256
Yuccaol C,4TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=C(/C=C/C2=CC(O[Si](C)(C)C)=CC3=C2C2(C(=O)O3)C3=C(O[Si](C)(C)C)C=C(O)C=C3OC2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C	4864.6	Semi standard non polar	33892256
Yuccaol C,4TMS,isomer #10	COC1=C(O)C=C(/C=C/C2=CC(O)=CC3=C2C2(C(=O)O3)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O[Si](C)(C)C	4828.0	Semi standard non polar	33892256
Yuccaol C,4TMS,isomer #11	COC1=C(O)C=C(/C=C/C2=CC(O[Si](C)(C)C)=CC3=C2C2(C(=O)O3)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O	4914.3	Semi standard non polar	33892256
Yuccaol C,4TMS,isomer #2	COC1=C(O[Si](C)(C)C)C=C(/C=C/C2=CC(O[Si](C)(C)C)=CC3=C2C2(C(=O)O3)C3=C(O)C=C(O[Si](C)(C)C)C=C3OC2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C	4863.0	Semi standard non polar	33892256
Yuccaol C,4TMS,isomer #3	COC1=C(O[Si](C)(C)C)C=C(/C=C/C2=CC(O[Si](C)(C)C)=CC3=C2C2(C(=O)O3)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O[Si](C)(C)C	4844.5	Semi standard non polar	33892256
Yuccaol C,4TMS,isomer #4	COC1=C(O[Si](C)(C)C)C=C(/C=C/C2=CC(O)=CC3=C2C2(C(=O)O3)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3OC2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C	4866.0	Semi standard non polar	33892256
Yuccaol C,4TMS,isomer #5	COC1=C(O[Si](C)(C)C)C=C(/C=C/C2=CC(O)=CC3=C2C2(C(=O)O3)C3=C(O[Si](C)(C)C)C=C(O)C=C3OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O[Si](C)(C)C	4849.9	Semi standard non polar	33892256
Yuccaol C,4TMS,isomer #6	COC1=C(O[Si](C)(C)C)C=C(/C=C/C2=CC(O)=CC3=C2C2(C(=O)O3)C3=C(O)C=C(O[Si](C)(C)C)C=C3OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O[Si](C)(C)C	4847.4	Semi standard non polar	33892256
Yuccaol C,4TMS,isomer #7	COC1=C(O)C=C(/C=C/C2=CC(O[Si](C)(C)C)=CC3=C2C2(C(=O)O3)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3OC2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C	4841.0	Semi standard non polar	33892256
Yuccaol C,4TMS,isomer #8	COC1=C(O)C=C(/C=C/C2=CC(O[Si](C)(C)C)=CC3=C2C2(C(=O)O3)C3=C(O[Si](C)(C)C)C=C(O)C=C3OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O[Si](C)(C)C	4823.3	Semi standard non polar	33892256
Yuccaol C,4TMS,isomer #9	COC1=C(O)C=C(/C=C/C2=CC(O[Si](C)(C)C)=CC3=C2C2(C(=O)O3)C3=C(O)C=C(O[Si](C)(C)C)C=C3OC2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1O[Si](C)(C)C	4901.5	Semi standard non polar	33892256
Yuccaol C,1TBDMS,isomer #1	COC1=C(O)C=C(/C=C/C2=CC(O)=CC3=C2C2(C(=O)O3)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C(C)(C)C	5398.0	Semi standard non polar	33892256
Yuccaol C,1TBDMS,isomer #2	COC1=C(O)C=C(/C=C/C2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C2(C(=O)O3)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C=C2)C=C1O	5429.2	Semi standard non polar	33892256
Yuccaol C,1TBDMS,isomer #3	COC1=C(O)C=C(/C=C/C2=CC(O)=CC3=C2C2(C(=O)O3)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3OC2C2=CC=C(O)C=C2)C=C1O	5412.2	Semi standard non polar	33892256
Yuccaol C,1TBDMS,isomer #4	COC1=C(O)C=C(/C=C/C2=CC(O)=CC3=C2C2(C(=O)O3)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3OC2C2=CC=C(O)C=C2)C=C1O	5426.7	Semi standard non polar	33892256
Yuccaol C,1TBDMS,isomer #5	COC1=C(O)C=C(/C=C/C2=CC(O)=CC3=C2C2(C(=O)O3)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C=C1O	5378.0	Semi standard non polar	33892256
Yuccaol C,2TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C=C(/C=C/C2=CC(O)=CC3=C2C2(C(=O)O3)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C(C)(C)C	5577.7	Semi standard non polar	33892256
Yuccaol C,2TBDMS,isomer #10	COC1=C(O)C=C(/C=C/C2=CC(O)=CC3=C2C2(C(=O)O3)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3OC2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C=C1O	5515.5	Semi standard non polar	33892256
Yuccaol C,2TBDMS,isomer #11	COC1=C(O)C=C(/C=C/C2=CC(O)=CC3=C2C2(C(=O)O3)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3OC2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C=C1O	5531.8	Semi standard non polar	33892256
Yuccaol C,2TBDMS,isomer #2	COC1=C(O)C=C(/C=C/C2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C2(C(=O)O3)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C(C)(C)C	5531.6	Semi standard non polar	33892256
Yuccaol C,2TBDMS,isomer #3	COC1=C(O)C=C(/C=C/C2=CC(O)=CC3=C2C2(C(=O)O3)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3OC2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C(C)(C)C	5529.8	Semi standard non polar	33892256
Yuccaol C,2TBDMS,isomer #4	COC1=C(O)C=C(/C=C/C2=CC(O)=CC3=C2C2(C(=O)O3)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3OC2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C(C)(C)C	5528.7	Semi standard non polar	33892256
Yuccaol C,2TBDMS,isomer #5	COC1=C(O)C=C(/C=C/C2=CC(O)=CC3=C2C2(C(=O)O3)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C=C1O[Si](C)(C)C(C)(C)C	5512.4	Semi standard non polar	33892256
Yuccaol C,2TBDMS,isomer #6	COC1=C(O)C=C(/C=C/C2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C2(C(=O)O3)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3OC2C2=CC=C(O)C=C2)C=C1O	5545.5	Semi standard non polar	33892256
Yuccaol C,2TBDMS,isomer #7	COC1=C(O)C=C(/C=C/C2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C2(C(=O)O3)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3OC2C2=CC=C(O)C=C2)C=C1O	5568.7	Semi standard non polar	33892256
Yuccaol C,2TBDMS,isomer #8	COC1=C(O)C=C(/C=C/C2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C2(C(=O)O3)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C=C1O	5534.2	Semi standard non polar	33892256
Yuccaol C,2TBDMS,isomer #9	COC1=C(O)C=C(/C=C/C2=CC(O)=CC3=C2C2(C(=O)O3)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3OC2C2=CC=C(O)C=C2)C=C1O	5537.8	Semi standard non polar	33892256
Yuccaol C,3TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C=C(/C=C/C2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C2(C(=O)O3)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C(C)(C)C	5650.2	Semi standard non polar	33892256
Yuccaol C,3TBDMS,isomer #10	COC1=C(O)C=C(/C=C/C2=CC(O)=CC3=C2C2(C(=O)O3)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3OC2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C=C1O[Si](C)(C)C(C)(C)C	5610.9	Semi standard non polar	33892256
Yuccaol C,3TBDMS,isomer #11	COC1=C(O)C=C(/C=C/C2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C2(C(=O)O3)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3OC2C2=CC=C(O)C=C2)C=C1O	5659.9	Semi standard non polar	33892256
Yuccaol C,3TBDMS,isomer #12	COC1=C(O)C=C(/C=C/C2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C2(C(=O)O3)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3OC2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C=C1O	5643.1	Semi standard non polar	33892256
Yuccaol C,3TBDMS,isomer #13	COC1=C(O)C=C(/C=C/C2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C2(C(=O)O3)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3OC2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C=C1O	5706.3	Semi standard non polar	33892256
Yuccaol C,3TBDMS,isomer #14	COC1=C(O)C=C(/C=C/C2=CC(O)=CC3=C2C2(C(=O)O3)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3OC2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C=C1O	5638.2	Semi standard non polar	33892256
Yuccaol C,3TBDMS,isomer #2	COC1=C(O[Si](C)(C)C(C)(C)C)C=C(/C=C/C2=CC(O)=CC3=C2C2(C(=O)O3)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3OC2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C(C)(C)C	5657.6	Semi standard non polar	33892256
Yuccaol C,3TBDMS,isomer #3	COC1=C(O[Si](C)(C)C(C)(C)C)C=C(/C=C/C2=CC(O)=CC3=C2C2(C(=O)O3)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3OC2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C(C)(C)C	5644.3	Semi standard non polar	33892256
Yuccaol C,3TBDMS,isomer #4	COC1=C(O[Si](C)(C)C(C)(C)C)C=C(/C=C/C2=CC(O)=CC3=C2C2(C(=O)O3)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C=C1O[Si](C)(C)C(C)(C)C	5649.3	Semi standard non polar	33892256
Yuccaol C,3TBDMS,isomer #5	COC1=C(O)C=C(/C=C/C2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C2(C(=O)O3)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3OC2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C(C)(C)C	5619.2	Semi standard non polar	33892256
Yuccaol C,3TBDMS,isomer #6	COC1=C(O)C=C(/C=C/C2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C2(C(=O)O3)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3OC2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C(C)(C)C	5626.4	Semi standard non polar	33892256
Yuccaol C,3TBDMS,isomer #7	COC1=C(O)C=C(/C=C/C2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C2(C(=O)O3)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C=C1O[Si](C)(C)C(C)(C)C	5622.4	Semi standard non polar	33892256
Yuccaol C,3TBDMS,isomer #8	COC1=C(O)C=C(/C=C/C2=CC(O)=CC3=C2C2(C(=O)O3)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3OC2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C(C)(C)C	5614.0	Semi standard non polar	33892256
Yuccaol C,3TBDMS,isomer #9	COC1=C(O)C=C(/C=C/C2=CC(O)=CC3=C2C2(C(=O)O3)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3OC2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C=C1O[Si](C)(C)C(C)(C)C	5608.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Yuccaol C GC-MS (Non-derivatized) - 70eV, Positive	splash10-03k9-0091050000-58eae655a9c966d0a727	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Yuccaol C GC-MS (2 TMS) - 70eV, Positive	splash10-00di-2040109000-914e08a26fa4a601183a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Yuccaol C GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Yuccaol C GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Yuccaol C GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Yuccaol C GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Yuccaol C GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Yuccaol C GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Yuccaol C GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Yuccaol C GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Yuccaol C GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Yuccaol C GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Yuccaol C GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Yuccaol C GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Yuccaol C GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Yuccaol C GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Yuccaol C GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Yuccaol C GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Yuccaol C GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Yuccaol C GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Yuccaol C GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Yuccaol C GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Yuccaol C GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Yuccaol C GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Yuccaol C GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-13	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 - Yuccaol C 10V, Positive-QTOF	splash10-006x-0150190000-793967cf5d95541b72e1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yuccaol C 20V, Positive-QTOF	splash10-0096-0341490000-461790e4a840087a090a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yuccaol C 40V, Positive-QTOF	splash10-0ab9-3892000000-4e91cd7791a91676428b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yuccaol C 10V, Negative-QTOF	splash10-0006-0000190000-ebe5cb01c2df03ceb42a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yuccaol C 20V, Negative-QTOF	splash10-0007-0010490000-1b5f868492b5b2d00aec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yuccaol C 40V, Negative-QTOF	splash10-056u-3930300000-7c078c20cdacedbc746d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yuccaol C 10V, Negative-QTOF	splash10-0006-0000090000-8afa7ce748e53b3d41ed	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yuccaol C 20V, Negative-QTOF	splash10-052o-0000790000-2bf5f56f95956ae82601	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yuccaol C 40V, Negative-QTOF	splash10-00or-1141920000-6fbe52d544e9dbbb4dd4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yuccaol C 10V, Positive-QTOF	splash10-0006-0000090000-26a3d51e36a5f2f4cb6d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yuccaol C 20V, Positive-QTOF	splash10-0006-0000290000-0b4e9c8980f673da762e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Yuccaol C 40V, Positive-QTOF	splash10-004l-0030920000-cf791d56d346528cefb2	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015677

KNApSAcK ID

C00058081

Chemspider ID

35014229

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752046

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Yuccaol C (HMDB0036739)

MOL for HMDB0036739 (Yuccaol C)

3D MOL for HMDB0036739 (Yuccaol C)

3D SDF for HMDB0036739 (Yuccaol C)

3D-SDF for HMDB0036739 (Yuccaol C)

PDB for HMDB0036739 (Yuccaol C)

3D PDB for HMDB0036739 (Yuccaol C)

SMILES for HMDB0036739 (Yuccaol C)

INCHI for HMDB0036739 (Yuccaol C)

Structure for HMDB0036739 (Yuccaol C)

3D Structure for HMDB0036739 (Yuccaol C)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra