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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:17:09 UTC

Update Date

2022-03-07 02:54:28 UTC

HMDB ID

HMDB0035324

Secondary Accession Numbers

HMDB35324

Metabolite Identification

Common Name

Lucidumol B

Description

Fagopyritol B3 belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Fagopyritol B3 is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Fagopyritol B3 has been detected, but not quantified in, cereals and cereal products. This could make fagopyritol B3 a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 05061308222D          

 33 36  0  0  0  0            999 V2000
    3.5139    1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7787   -2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7762   -2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0495    2.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0955    0.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6900    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3858    0.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7188   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794    0.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8779    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3142   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5021   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030    0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7094   -0.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1582   -0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6264   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2506   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0622    0.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0627   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558    1.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5339   -0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8142   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4067   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7513    0.0418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072    1.9637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 16 15  1  0  0  0  0
 17 13  1  0  0  0  0
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 25 12  1  0  0  0  0
 26  2  1  0  0  0  0
 26  3  1  0  0  0  0
 26 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27  4  1  0  0  0  0
 27  5  1  0  0  0  0
 27 25  1  0  0  0  0
 28  6  1  0  0  0  0
 28 16  1  0  0  0  0
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 28 23  1  0  0  0  0
 29  7  1  0  0  0  0
 29 18  1  0  0  0  0
 29 20  1  0  0  0  0
 30  8  1  0  0  0  0
 30 17  1  0  0  0  0
 30 22  1  0  0  0  0
 30 29  1  0  0  0  0
 31 24  1  0  0  0  0
 32 25  1  0  0  0  0
 33 27  1  0  0  0  0
M  END

HMDB0035324
     RDKit          3D
Lucidumol B
 83 86  0  0  0  0  0  0  0  0999 V2000
    3.1815   -1.8774   -0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9198   -0.4221   -0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1452    0.2540    0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3991   -0.0317   -0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5230    0.7022    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2215    2.0516    0.2030 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8614    0.4264   -0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8328    1.0508   -1.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2036   -1.0249   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8266    1.1136    0.2901 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7395    0.0863    0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897   -0.2158    1.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2067   -0.0879    2.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4229    0.4965    0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1881    1.9680    0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8372    0.1054    0.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5809   -0.4162    1.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9835   -0.7655    1.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8493    0.5174   -0.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0336    1.9418   -1.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2393   -0.3995   -1.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7355   -0.5224   -2.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2420   -1.1237   -0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5670   -1.4854   -0.8781 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3861   -0.2671   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016   -1.7050   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3752   -2.5315   -0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0180   -2.0657   -1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9074   -0.0638   -1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9811    1.3140    0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2411   -0.2377    1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0941    2.4324    1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0899   -1.4500    0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2921   -1.1069   -0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6482   -1.5907   -1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0725    0.6108    1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8047    1.2177    0.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2141    0.5647    2.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1530   -0.5811    2.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0716   -1.7795    0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5918    1.2345    1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31 79  1  0
 31 80  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
M  END


  Mrv0541 05061308222D          

 33 36  0  0  0  0            999 V2000
    3.5139    1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7787   -2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7762   -2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0495    2.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9067   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 11  1  0  0  0  0
 24 15  1  0  0  0  0
 25 12  1  0  0  0  0
 26  2  1  0  0  0  0
 26  3  1  0  0  0  0
 26 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27  4  1  0  0  0  0
 27  5  1  0  0  0  0
 27 25  1  0  0  0  0
 28  6  1  0  0  0  0
 28 16  1  0  0  0  0
 28 21  1  0  0  0  0
 28 23  1  0  0  0  0
 29  7  1  0  0  0  0
 29 18  1  0  0  0  0
 29 20  1  0  0  0  0
 30  8  1  0  0  0  0
 30 17  1  0  0  0  0
 30 22  1  0  0  0  0
 30 29  1  0  0  0  0
 31 24  1  0  0  0  0
 32 25  1  0  0  0  0
 33 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035324

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O3/c1-19(9-12-25(32)27(4,5)33)20-13-17-30(8)22-10-11-23-26(2,3)24(31)15-16-28(23,6)21(22)14-18-29(20,30)7/h10,14,19-20,23-25,31-33H,9,11-13,15-18H2,1-8H3

> <INCHI_KEY>
BLTRPNNWBNKAEH-UHFFFAOYSA-N

> <FORMULA>
C30H50O3

> <MOLECULAR_WEIGHT>
458.7162

> <EXACT_MASS>
458.375995466

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
55.96573220541789

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl}-2-methylheptane-2,3-diol

> <ALOGPS_LOGP>
6.80

> <JCHEM_LOGP>
5.204312053666667

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.325111733000039

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.849642778246437

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7785394526847355

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
138.00889999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl}-2-methylheptane-2,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035324
     RDKit          3D
Lucidumol B
 83 86  0  0  0  0  0  0  0  0999 V2000
    3.1815   -1.8774   -0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9198   -0.4221   -0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1452    0.2540    0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3991   -0.0317   -0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5230    0.7022    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2215    2.0516    0.2030 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8614    0.4264   -0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8328    1.0508   -1.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2036   -1.0249   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8266    1.1136    0.2901 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7395    0.0863    0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897   -0.2158    1.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2067   -0.0879    2.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4229    0.4965    0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1881    1.9680    0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8372    0.1054    0.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5809   -0.4162    1.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9835   -0.7655    1.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6005    0.2890    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8493    0.5174   -0.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0336    1.9418   -1.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2393   -0.3995   -1.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7355   -0.5224   -2.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2420   -1.1237   -0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5670   -1.4854   -0.8781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0390   -0.1017    0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5467   -0.7496    1.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9537    1.0717   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3868    0.3413   -0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5299    0.3979   -1.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0587    0.2385   -1.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3861   -0.2671   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016   -1.7050   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341   -2.2099    0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3752   -2.5315   -0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0180   -2.0657   -1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9074   -0.0638   -1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9811    1.3140    0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2411   -0.2377    1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6662   -1.1223   -0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3290    0.2675   -1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4802    0.3424    1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0941    2.4324    1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1653    0.4462   -2.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3836    2.0705   -1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8612    1.1183   -2.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0899   -1.4500    0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2921   -1.1069   -0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6482   -1.5907   -1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0725    0.6108    1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8047    1.2177    0.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0880   -1.2023    2.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2141    0.5647    2.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1676   -1.1316    2.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648    0.5392    3.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6299    2.3137    1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    2.2894   -0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1151    2.5058    1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1530   -0.5811    2.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5295   -0.7168    2.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0716   -1.7795    0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5918    1.2345    1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1280    2.1691   -1.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1025    2.6665   -0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8842    2.0434   -2.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8435   -0.0141   -2.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8483   -1.4091   -1.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1629    0.4731   -2.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9103   -1.1834   -2.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5693   -1.9894   -0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5986   -2.4844   -0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1620   -1.7600    1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4612   -0.0773    2.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6570   -0.8690    1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6436    0.8442   -0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6304    1.2779    0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3895    2.0133   -0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9028    0.5718   -2.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4825    1.1589   -1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2278   -0.5383   -2.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5143   -2.2640    0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0289   -2.1988   -1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1002   -1.7638    0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 20 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 11  1  0
 32 14  1  0
 29 16  1  0
 26 19  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 15 56  1  0
 15 57  1  0
 15 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 21 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 25 71  1  0
 27 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  0
 28 76  1  0
 28 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.559   2.137   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.520  -4.434   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.382  -3.762   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.092   3.936   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.178   1.775   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.488   0.179   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.792   0.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.356  -3.399   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.453   0.499   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.026  -3.624   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.542  -3.895   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.508   1.715   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.496  -1.985   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.972   0.451   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.520  -0.363   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.004  -0.092   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.771  -2.849   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.456   0.722   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.979   0.710   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.924  -0.506   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.495  -0.998   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.503  -2.175   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.534  -2.717   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.043  -1.811   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.983   1.505   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.050  -2.988   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.037   2.720   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.011  -1.269   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.463  -0.456   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.987  -1.904   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      17.559  -2.082   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.402   0.078   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.253   3.666   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   26                                                            
CONECT    3   26                                                            
CONECT    4   27                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7   29                                                            
CONECT    8   30                                                            
CONECT    9   12   19                                                       
CONECT   10   11   22                                                       
CONECT   11   10   23                                                       
CONECT   12    9   25                                                       
CONECT   13   17   20                                                       
CONECT   14   18   21                                                       
CONECT   15   16   24                                                       
CONECT   16   15   28                                                       
CONECT   17   13   30                                                       
CONECT   18   14   29                                                       
CONECT   19    1    9   20                                                  
CONECT   20   13   19   29                                                  
CONECT   21   14   22   28                                                  
CONECT   22   10   21   30                                                  
CONECT   23   11   26   28                                                  
CONECT   24   15   26   31                                                  
CONECT   25   12   27   32                                                  
CONECT   26    2    3   23   24                                             
CONECT   27    4    5   25   33                                             
CONECT   28    6   16   21   23                                             
CONECT   29    7   18   20   30                                             
CONECT   30    8   17   22   29                                             
CONECT   31   24                                                            
CONECT   32   25                                                            
CONECT   33   27                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0035324
HETATM    1  C1  UNL     1       3.181  -1.877  -0.413  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.920  -0.422  -0.420  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.145   0.254   0.215  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.399  -0.032  -0.542  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.523   0.702   0.200  1.00  0.00           C  
HETATM    6  O1  UNL     1       6.222   2.052   0.203  1.00  0.00           O  
HETATM    7  C6  UNL     1       7.861   0.426  -0.444  1.00  0.00           C  
HETATM    8  C7  UNL     1       7.833   1.051  -1.823  1.00  0.00           C  
HETATM    9  C8  UNL     1       8.204  -1.025  -0.476  1.00  0.00           C  
HETATM   10  O2  UNL     1       8.827   1.114   0.290  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.739   0.086   0.270  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.690  -0.216   1.765  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.207  -0.088   2.148  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.423   0.497   0.904  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.188   1.968   0.829  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.837   0.105   0.713  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.581  -0.416   1.647  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.983  -0.765   1.329  1.00  0.00           C  
HETATM   19  C17 UNL     1      -4.600   0.289   0.438  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.849   0.517  -0.830  1.00  0.00           C  
HETATM   21  C19 UNL     1      -4.034   1.942  -1.333  1.00  0.00           C  
HETATM   22  C20 UNL     1      -4.239  -0.399  -1.956  1.00  0.00           C  
HETATM   23  C21 UNL     1      -5.735  -0.522  -2.111  1.00  0.00           C  
HETATM   24  C22 UNL     1      -6.242  -1.124  -0.822  1.00  0.00           C  
HETATM   25  O3  UNL     1      -7.567  -1.485  -0.878  1.00  0.00           O  
HETATM   26  C23 UNL     1      -6.039  -0.102   0.254  1.00  0.00           C  
HETATM   27  C24 UNL     1      -6.547  -0.750   1.552  1.00  0.00           C  
HETATM   28  C25 UNL     1      -6.954   1.072  -0.014  1.00  0.00           C  
HETATM   29  C26 UNL     1      -2.387   0.341  -0.617  1.00  0.00           C  
HETATM   30  C27 UNL     1      -1.530   0.398  -1.624  1.00  0.00           C  
HETATM   31  C28 UNL     1      -0.059   0.239  -1.489  1.00  0.00           C  
HETATM   32  C29 UNL     1       0.386  -0.267  -0.167  1.00  0.00           C  
HETATM   33  C30 UNL     1      -0.002  -1.705  -0.034  1.00  0.00           C  
HETATM   34  H1  UNL     1       3.634  -2.210   0.568  1.00  0.00           H  
HETATM   35  H2  UNL     1       2.375  -2.532  -0.739  1.00  0.00           H  
HETATM   36  H3  UNL     1       4.018  -2.066  -1.154  1.00  0.00           H  
HETATM   37  H4  UNL     1       2.907  -0.064  -1.468  1.00  0.00           H  
HETATM   38  H5  UNL     1       3.981   1.314   0.404  1.00  0.00           H  
HETATM   39  H6  UNL     1       4.241  -0.238   1.224  1.00  0.00           H  
HETATM   40  H7  UNL     1       5.666  -1.122  -0.427  1.00  0.00           H  
HETATM   41  H8  UNL     1       5.329   0.268  -1.590  1.00  0.00           H  
HETATM   42  H9  UNL     1       6.480   0.342   1.249  1.00  0.00           H  
HETATM   43  H10 UNL     1       6.094   2.432   1.103  1.00  0.00           H  
HETATM   44  H11 UNL     1       7.165   0.446  -2.459  1.00  0.00           H  
HETATM   45  H12 UNL     1       7.384   2.071  -1.710  1.00  0.00           H  
HETATM   46  H13 UNL     1       8.861   1.118  -2.239  1.00  0.00           H  
HETATM   47  H14 UNL     1       8.090  -1.450   0.529  1.00  0.00           H  
HETATM   48  H15 UNL     1       9.292  -1.107  -0.740  1.00  0.00           H  
HETATM   49  H16 UNL     1       7.648  -1.591  -1.253  1.00  0.00           H  
HETATM   50  H17 UNL     1       9.072   0.611   1.124  1.00  0.00           H  
HETATM   51  H18 UNL     1       1.805   1.218   0.235  1.00  0.00           H  
HETATM   52  H19 UNL     1       2.088  -1.202   2.002  1.00  0.00           H  
HETATM   53  H20 UNL     1       2.214   0.565   2.354  1.00  0.00           H  
HETATM   54  H21 UNL     1      -0.168  -1.132   2.296  1.00  0.00           H  
HETATM   55  H22 UNL     1       0.065   0.539   3.033  1.00  0.00           H  
HETATM   56  H23 UNL     1       0.630   2.314   1.516  1.00  0.00           H  
HETATM   57  H24 UNL     1      -0.012   2.289  -0.196  1.00  0.00           H  
HETATM   58  H25 UNL     1      -1.115   2.506   1.183  1.00  0.00           H  
HETATM   59  H26 UNL     1      -2.153  -0.581   2.634  1.00  0.00           H  
HETATM   60  H27 UNL     1      -4.530  -0.717   2.317  1.00  0.00           H  
HETATM   61  H28 UNL     1      -4.072  -1.780   0.890  1.00  0.00           H  
HETATM   62  H29 UNL     1      -4.592   1.234   1.019  1.00  0.00           H  
HETATM   63  H30 UNL     1      -3.128   2.169  -1.969  1.00  0.00           H  
HETATM   64  H31 UNL     1      -4.102   2.667  -0.490  1.00  0.00           H  
HETATM   65  H32 UNL     1      -4.884   2.043  -2.033  1.00  0.00           H  
HETATM   66  H33 UNL     1      -3.844  -0.014  -2.907  1.00  0.00           H  
HETATM   67  H34 UNL     1      -3.848  -1.409  -1.713  1.00  0.00           H  
HETATM   68  H35 UNL     1      -6.163   0.473  -2.218  1.00  0.00           H  
HETATM   69  H36 UNL     1      -5.910  -1.183  -2.982  1.00  0.00           H  
HETATM   70  H37 UNL     1      -5.569  -1.989  -0.588  1.00  0.00           H  
HETATM   71  H38 UNL     1      -7.599  -2.484  -0.799  1.00  0.00           H  
HETATM   72  H39 UNL     1      -6.162  -1.760   1.689  1.00  0.00           H  
HETATM   73  H40 UNL     1      -6.461  -0.077   2.409  1.00  0.00           H  
HETATM   74  H41 UNL     1      -7.657  -0.869   1.374  1.00  0.00           H  
HETATM   75  H42 UNL     1      -7.644   0.844  -0.868  1.00  0.00           H  
HETATM   76  H43 UNL     1      -7.630   1.278   0.845  1.00  0.00           H  
HETATM   77  H44 UNL     1      -6.390   2.013  -0.171  1.00  0.00           H  
HETATM   78  H45 UNL     1      -1.903   0.572  -2.628  1.00  0.00           H  
HETATM   79  H46 UNL     1       0.483   1.159  -1.820  1.00  0.00           H  
HETATM   80  H47 UNL     1       0.228  -0.538  -2.258  1.00  0.00           H  
HETATM   81  H48 UNL     1       0.514  -2.264   0.743  1.00  0.00           H  
HETATM   82  H49 UNL     1       0.029  -2.199  -1.050  1.00  0.00           H  
HETATM   83  H50 UNL     1      -1.100  -1.764   0.227  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   11   37
CONECT    3    4   38   39
CONECT    4    5   40   41
CONECT    5    6    7   42
CONECT    6   43
CONECT    7    8    9   10
CONECT    8   44   45   46
CONECT    9   47   48   49
CONECT   10   50
CONECT   11   12   32   51
CONECT   12   13   52   53
CONECT   13   14   54   55
CONECT   14   15   16   32
CONECT   15   56   57   58
CONECT   16   17   17   29
CONECT   17   18   59
CONECT   18   19   60   61
CONECT   19   20   26   62
CONECT   20   21   22   29
CONECT   21   63   64   65
CONECT   22   23   66   67
CONECT   23   24   68   69
CONECT   24   25   26   70
CONECT   25   71
CONECT   26   27   28
CONECT   27   72   73   74
CONECT   28   75   76   77
CONECT   29   30   30
CONECT   30   31   78
CONECT   31   32   79   80
CONECT   32   33
CONECT   33   81   82   83
END

HMDB0035324
     RDKit          3D
Lucidumol B
 83 86  0  0  0  0  0  0  0  0999 V2000
    3.1815   -1.8774   -0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5230    0.7022    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2215    2.0516    0.2030 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8328    1.0508   -1.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2036   -1.0249   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8266    1.1136    0.2901 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7395    0.0863    0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897   -0.2158    1.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2067   -0.0879    2.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4229    0.4965    0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1881    1.9680    0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7355   -0.5224   -2.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2420   -1.1237   -0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5670   -1.4854   -0.8781 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9537    1.0717   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3868    0.3413   -0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5299    0.3979   -1.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0587    0.2385   -1.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3861   -0.2671   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016   -1.7050   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3752   -2.5315   -0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0180   -2.0657   -1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9074   -0.0638   -1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9811    1.3140    0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0941    2.4324    1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1653    0.4462   -2.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3836    2.0705   -1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8612    1.1183   -2.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0899   -1.4500    0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2921   -1.1069   -0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6482   -1.5907   -1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0725    0.6108    1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8047    1.2177    0.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0880   -1.2023    2.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2141    0.5647    2.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1676   -1.1316    2.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648    0.5392    3.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6299    2.3137    1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    2.2894   -0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1151    2.5058    1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1530   -0.5811    2.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5295   -0.7168    2.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0716   -1.7795    0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5918    1.2345    1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1280    2.1691   -1.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1025    2.6665   -0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8842    2.0434   -2.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8435   -0.0141   -2.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8483   -1.4091   -1.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1629    0.4731   -2.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9103   -1.1834   -2.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5693   -1.9894   -0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5986   -2.4844   -0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1620   -1.7600    1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4612   -0.0773    2.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6570   -0.8690    1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6436    0.8442   -0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6304    1.2779    0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3895    2.0133   -0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9028    0.5718   -2.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4825    1.1589   -1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5143   -2.2640    0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0289   -2.1988   -1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1002   -1.7638    0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
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 16 17  2  0
 17 18  1  0
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 31 32  1  0
 32 33  1  0
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 26 19  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 15 56  1  0
 15 57  1  0
 15 58  1  0
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 19 62  1  0
 21 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
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 23 69  1  0
 24 70  1  0
 25 71  1  0
 27 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  0
 28 76  1  0
 28 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₅₀O₃

Average Molecular Weight

458.7162

Monoisotopic Molecular Weight

458.375995466

IUPAC Name

6-{5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl}-2-methylheptane-2,3-diol

Traditional Name

6-{5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl}-2-methylheptane-2,3-diol

CAS Registry Number

107900-79-8

SMILES

CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C

InChI Identifier

InChI=1S/C30H50O3/c1-19(9-12-25(32)27(4,5)33)20-13-17-30(8)22-10-11-23-26(2,3)24(31)15-16-28(23,6)21(22)14-18-29(20,30)7/h10,14,19-20,23-25,31-33H,9,11-13,15-18H2,1-8H3

InChI Key

BLTRPNNWBNKAEH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Glycosyl compound
O-glycosyl compound
Cyclohexanol
Cyclitol or derivatives
Oxane
Cyclic alcohol
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Primary alcohol
Hydrocarbon derivative
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0035324)
Cell membrane (HMDB: HMDB0035324)

Cellular substructure

Extracellular (HMDB: HMDB0035324)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035324)

Source

Exogenous

Food

Food (HMDB: HMDB0035324)

Vegetable

Mushroom

Endogenous

Endogenous (HMDB: HMDB0035324)

Plant

Plant (HMDB: HMDB0035324)

Animal

Animal (HMDB: HMDB0035324)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035324)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035324)

Cellular process

Cell signaling (HMDB: HMDB0035324)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035324)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035324)

Nutrient

Nutrient (HMDB: HMDB0035324)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035324)

Emulsifier (HMDB: HMDB0035324)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	209 - 211 °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	0.0028 g/L	ALOGPS
logP	6.8	ALOGPS
logP	5.2	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	13.85	ChemAxon
pKa (Strongest Basic)	-0.78	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	138.01 m³·mol⁻¹	ChemAxon
Polarizability	55.97 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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
DarkChem	[M+H]+	203.775	31661259
DarkChem	[M-H]-	204.74	31661259
DeepCCS	[M-2H]-	244.364	30932474
DeepCCS	[M+Na]+	219.592	30932474
AllCCS	[M+H]+	217.2	32859911
AllCCS	[M+H-H2O]+	215.4	32859911
AllCCS	[M+NH4]+	218.7	32859911
AllCCS	[M+Na]+	219.2	32859911
AllCCS	[M-H]-	214.1	32859911
AllCCS	[M+Na-2H]-	216.7	32859911
AllCCS	[M+HCOO]-	219.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lucidumol B	CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C	4282.7	Standard polar	33892256
Lucidumol B	CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C	3540.9	Standard non polar	33892256
Lucidumol B	CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C	3733.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lucidumol B,1TMS,isomer #1	CC(CCC(O[Si](C)(C)C)C(C)(C)O)C1CCC2(C)C3=CCC4C(C)(CCC(O)C4(C)C)C3=CCC12C	3671.6	Semi standard non polar	33892256
Lucidumol B,1TMS,isomer #2	CC(CCC(O)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3=CCC4C(C)(CCC(O)C4(C)C)C3=CCC12C	3715.4	Semi standard non polar	33892256
Lucidumol B,1TMS,isomer #3	CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C)C4(C)C)C3=CCC12C	3676.4	Semi standard non polar	33892256
Lucidumol B,2TMS,isomer #1	CC(CCC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3=CCC4C(C)(CCC(O)C4(C)C)C3=CCC12C	3754.4	Semi standard non polar	33892256
Lucidumol B,2TMS,isomer #2	CC(CCC(O[Si](C)(C)C)C(C)(C)O)C1CCC2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C)C4(C)C)C3=CCC12C	3625.0	Semi standard non polar	33892256
Lucidumol B,2TMS,isomer #3	CC(CCC(O)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C)C4(C)C)C3=CCC12C	3681.4	Semi standard non polar	33892256
Lucidumol B,3TMS,isomer #1	CC(CCC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C)C4(C)C)C3=CCC12C	3711.6	Semi standard non polar	33892256
Lucidumol B,1TBDMS,isomer #1	CC(CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)C1CCC2(C)C3=CCC4C(C)(CCC(O)C4(C)C)C3=CCC12C	3905.2	Semi standard non polar	33892256
Lucidumol B,1TBDMS,isomer #2	CC(CCC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=CCC4C(C)(CCC(O)C4(C)C)C3=CCC12C	3934.3	Semi standard non polar	33892256
Lucidumol B,1TBDMS,isomer #3	CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C(C)(C)C)C4(C)C)C3=CCC12C	3891.0	Semi standard non polar	33892256
Lucidumol B,2TBDMS,isomer #1	CC(CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=CCC4C(C)(CCC(O)C4(C)C)C3=CCC12C	4205.3	Semi standard non polar	33892256
Lucidumol B,2TBDMS,isomer #2	CC(CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)C1CCC2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C(C)(C)C)C4(C)C)C3=CCC12C	4071.3	Semi standard non polar	33892256
Lucidumol B,2TBDMS,isomer #3	CC(CCC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C(C)(C)C)C4(C)C)C3=CCC12C	4127.3	Semi standard non polar	33892256
Lucidumol B,3TBDMS,isomer #1	CC(CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C(C)(C)C)C4(C)C)C3=CCC12C	4374.3	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 - Lucidumol B GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-6005900000-91c6ff2f40bab4bd3206	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucidumol B GC-MS (3 TMS) - 70eV, Positive	splash10-0bu0-1210029000-96a15d8afa338b4b7809	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucidumol B 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 - Lucidumol B 10V, Positive-QTOF	splash10-0596-0002900000-36170e94cb2d38875df1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidumol B 20V, Positive-QTOF	splash10-00dl-3107900000-dab2176e9c569eede72d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidumol B 40V, Positive-QTOF	splash10-0uki-4029200000-6ce53dc1e391bd8ca7fd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidumol B 10V, Negative-QTOF	splash10-0a4i-0001900000-38b93cd43e2be5a1159a	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidumol B 20V, Negative-QTOF	splash10-0a4s-1004900000-2b7ee79de0c1ea653656	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidumol B 40V, Negative-QTOF	splash10-00dr-9003300000-cb0c044ff644c58ba8b9	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidumol B 10V, Positive-QTOF	splash10-05i0-0401900000-4c349e6615cc77bc93cb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidumol B 20V, Positive-QTOF	splash10-056r-9533200000-90aef2b0bc08e18d3169	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidumol B 40V, Positive-QTOF	splash10-01ox-9655000000-7c2a1b570854cd041399	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidumol B 10V, Negative-QTOF	splash10-0a4i-0000900000-d4e879e2bf09ce0e609b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidumol B 20V, Negative-QTOF	splash10-0a5i-1005900000-4395eb834a6f84bd5b56	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidumol B 40V, Negative-QTOF	splash10-0a4i-2006900000-6df4f9a49508b76dad0b	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

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

FDB013993

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Lucidumol B (HMDB0035324)

MOL for HMDB0035324 (Lucidumol B)

3D MOL for HMDB0035324 (Lucidumol B)

3D SDF for HMDB0035324 (Lucidumol B)

3D-SDF for HMDB0035324 (Lucidumol B)

PDB for HMDB0035324 (Lucidumol B)

3D PDB for HMDB0035324 (Lucidumol B)

SMILES for HMDB0035324 (Lucidumol B)

INCHI for HMDB0035324 (Lucidumol B)

Structure for HMDB0035324 (Lucidumol B)

3D Structure for HMDB0035324 (Lucidumol B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra