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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:47:55 UTC

Update Date

2022-03-07 02:54:37 UTC

HMDB ID

HMDB0035777

Secondary Accession Numbers

HMDB35777

Metabolite Identification

Common Name

Betulafolienetriol

Description

Protopanaxadiol is found in tea. Sapogenin of Ginsenosides Rb1, Rb2 and Re from Panax ginseng (ginseng) Protopanaxadiol (PPD) is an organic coumpound characterizing a group of ginsenosides. It is a dammarane-type tetracyclic terpene sapogenin found in ginseng (Panax ginseng) and in notoginseng (Panax pseudoginseng)

Structure

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


  Mrv0541 05061308462D          

 33 36  0  0  0  0            999 V2000
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    1.3114   -2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END

HMDB0035777
     RDKit          3D
Betulafolienetriol
 85 88  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061308462D          

 33 36  0  0  0  0            999 V2000
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035777

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3CCC21C

> <INCHI_IDENTIFIER>
InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3

> <INCHI_KEY>
PYXFVCFISTUSOO-UHFFFAOYSA-N

> <FORMULA>
C30H52O3

> <MOLECULAR_WEIGHT>
460.7321

> <EXACT_MASS>
460.39164553

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
57.15843387371607

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(2-hydroxy-6-methylhept-5-en-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,16-diol

> <ALOGPS_LOGP>
5.36

> <JCHEM_LOGP>
5.531937804999999

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.150133290201893

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.53039578199013

> <JCHEM_PKA_STRONGEST_BASIC>
-0.835121836431343

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
137.2359

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(2-hydroxy-6-methylhept-5-en-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,16-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035777
     RDKit          3D
Betulafolienetriol
 85 88  0  0  0  0  0  0  0  0999 V2000
    8.0046    0.8295    0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9929    0.1539   -0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1669    0.3365   -1.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9677   -0.5909   -0.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8202   -0.7425    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5404   -0.2318   -0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3648   -0.3870    0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6594    0.3935    1.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3149   -1.7694    0.6600 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439   -0.0373   -0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2577    1.4189   -0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8039    1.7921   -1.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0242    0.6842   -0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2514   -0.2954   -1.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750    0.0511    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019   -1.1709    0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0805   -1.5595    2.0332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0265   -0.6739    1.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8852   -0.2433    0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3591   -0.3313    0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6574   -1.7723    1.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8235    0.6636    1.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3355    0.5464    1.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9782    0.9740    0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5440    2.2651    0.3287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5624    0.0682   -0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1186    0.7122   -1.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3250   -1.2171   -0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0701   -0.0922   -0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5059    0.9647   -1.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2420    1.6075   -1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3866    1.0807   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    2.1361    0.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9560    1.3427    0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2083    1.5999    0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8789    0.0975    1.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1047    0.0318   -0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0268   -0.2913   -2.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2768    1.3972   -1.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9971   -1.0717   -1.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9825   -0.1934    0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327   -1.8201    0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6582    0.8727   -0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3801   -0.7649   -1.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8236    0.9024    2.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4536    1.1757    1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1373   -0.3011    2.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4020   -2.2260   -0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741   -0.6563   -1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9286    1.5185   -1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5313    2.0277    0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5530    2.8021   -0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7881    1.8301   -2.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2741   -0.2894   -2.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4006   -0.0234   -2.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0191   -1.3196   -1.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919    0.8019    1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1492   -2.0274    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4840   -1.9849    2.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6417    0.1680    2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077   -1.3889    2.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7024   -0.9975   -0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7149   -2.3927    1.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2312   -1.8478    1.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1613   -2.3357    0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3567    0.6110    2.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7338    1.6747    1.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5473    1.3113    2.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6388   -0.4119    2.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0601    0.9305    0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5598    2.8736    1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3321    1.8042   -1.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1446    0.2980   -2.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5112    0.4984   -2.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3755   -1.5934    0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1073   -1.9747   -1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4058   -0.9328   -0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9700   -1.0796   -1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3050    1.7689   -1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4775    0.5887   -2.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4069    2.7157   -0.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6099    1.7146   -2.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5010    1.9576    1.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1025    2.4930    1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7034    3.0791    0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 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
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 15 10  1  0
 32 19  1  0
 32 13  1  0
 29 20  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 14 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 16 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
 29 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  0
 31 82  1  0
 33 83  1  0
 33 84  1  0
 33 85  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       6.683   3.802   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.207   2.337   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.701   2.016   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.226   0.551   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.761   1.027   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.448  -4.461   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.286  -2.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.751  -3.405   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.656  -2.159   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.750  -0.913   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.286  -1.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.952  -0.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.382  -1.391   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.381  -2.931   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.953  -3.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.965  -2.215   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.953   0.917   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.953  -5.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.381  -6.009   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.712  -5.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.712  -3.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.712  -2.161   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.691   0.076   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.664   5.587   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.189   4.123   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.220   2.978   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.046  -2.931   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.380  -3.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.380  -5.240   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.712  -6.009   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.036  -7.187   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.046  -6.009   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.056  -7.187   0.000  0.00  0.00           C+0
CONECT    1    2   25                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10   23                                             
CONECT    5    4                                                            
CONECT    6    7                                                            
CONECT    7    6    8   11   15                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    4    9   11                                                  
CONECT   11    7   10   12                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15    7   14   16   18                                             
CONECT   16   15                                                            
CONECT   17   12                                                            
CONECT   18   15   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   32                                                  
CONECT   21   14   20   22   27                                             
CONECT   22   21                                                            
CONECT   23    4                                                            
CONECT   24   25                                                            
CONECT   25    1   24   26                                                  
CONECT   26   25                                                            
CONECT   27   21   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29                                                            
CONECT   31   32                                                            
CONECT   32   20   29   31   33                                             
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0035777
HETATM    1  C1  UNL     1       8.005   0.829   0.807  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.993   0.154  -0.515  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.167   0.337  -1.407  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.968  -0.591  -0.891  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.820  -0.742   0.034  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.540  -0.232  -0.588  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.365  -0.387   0.360  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.659   0.394   1.588  1.00  0.00           C  
HETATM    9  O1  UNL     1       3.315  -1.769   0.660  1.00  0.00           O  
HETATM   10  C9  UNL     1       2.144  -0.037  -0.380  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.258   1.419  -0.870  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.804   1.792  -1.201  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.024   0.684  -0.698  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.251  -0.295  -1.858  1.00  0.00           C  
HETATM   15  C14 UNL     1       0.875   0.051   0.353  1.00  0.00           C  
HETATM   16  C15 UNL     1       0.302  -1.171   0.951  1.00  0.00           C  
HETATM   17  O2  UNL     1       1.080  -1.560   2.033  1.00  0.00           O  
HETATM   18  C16 UNL     1      -1.027  -0.674   1.579  1.00  0.00           C  
HETATM   19  C17 UNL     1      -1.885  -0.243   0.461  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.359  -0.331   0.655  1.00  0.00           C  
HETATM   21  C19 UNL     1      -3.657  -1.772   1.064  1.00  0.00           C  
HETATM   22  C20 UNL     1      -3.824   0.664   1.662  1.00  0.00           C  
HETATM   23  C21 UNL     1      -5.336   0.546   1.899  1.00  0.00           C  
HETATM   24  C22 UNL     1      -5.978   0.974   0.626  1.00  0.00           C  
HETATM   25  O3  UNL     1      -5.544   2.265   0.329  1.00  0.00           O  
HETATM   26  C23 UNL     1      -5.562   0.068  -0.497  1.00  0.00           C  
HETATM   27  C24 UNL     1      -6.119   0.712  -1.779  1.00  0.00           C  
HETATM   28  C25 UNL     1      -6.325  -1.217  -0.344  1.00  0.00           C  
HETATM   29  C26 UNL     1      -4.070  -0.092  -0.655  1.00  0.00           C  
HETATM   30  C27 UNL     1      -3.506   0.965  -1.520  1.00  0.00           C  
HETATM   31  C28 UNL     1      -2.242   1.608  -1.209  1.00  0.00           C  
HETATM   32  C29 UNL     1      -1.387   1.081  -0.102  1.00  0.00           C  
HETATM   33  C30 UNL     1      -1.155   2.136   0.934  1.00  0.00           C  
HETATM   34  H1  UNL     1       8.956   1.343   0.998  1.00  0.00           H  
HETATM   35  H2  UNL     1       7.208   1.600   0.858  1.00  0.00           H  
HETATM   36  H3  UNL     1       7.879   0.098   1.652  1.00  0.00           H  
HETATM   37  H4  UNL     1      10.105   0.032  -0.893  1.00  0.00           H  
HETATM   38  H5  UNL     1       9.027  -0.291  -2.325  1.00  0.00           H  
HETATM   39  H6  UNL     1       9.277   1.397  -1.698  1.00  0.00           H  
HETATM   40  H7  UNL     1       6.997  -1.072  -1.872  1.00  0.00           H  
HETATM   41  H8  UNL     1       5.983  -0.193   0.959  1.00  0.00           H  
HETATM   42  H9  UNL     1       5.733  -1.820   0.277  1.00  0.00           H  
HETATM   43  H10 UNL     1       4.658   0.873  -0.747  1.00  0.00           H  
HETATM   44  H11 UNL     1       4.380  -0.765  -1.531  1.00  0.00           H  
HETATM   45  H12 UNL     1       2.824   0.902   2.054  1.00  0.00           H  
HETATM   46  H13 UNL     1       4.454   1.176   1.407  1.00  0.00           H  
HETATM   47  H14 UNL     1       4.137  -0.301   2.335  1.00  0.00           H  
HETATM   48  H15 UNL     1       3.402  -2.226  -0.226  1.00  0.00           H  
HETATM   49  H16 UNL     1       2.074  -0.656  -1.289  1.00  0.00           H  
HETATM   50  H17 UNL     1       2.929   1.519  -1.716  1.00  0.00           H  
HETATM   51  H18 UNL     1       2.531   2.028   0.019  1.00  0.00           H  
HETATM   52  H19 UNL     1       0.553   2.802  -0.884  1.00  0.00           H  
HETATM   53  H20 UNL     1       0.788   1.830  -2.333  1.00  0.00           H  
HETATM   54  H21 UNL     1      -1.274  -0.289  -2.232  1.00  0.00           H  
HETATM   55  H22 UNL     1       0.401  -0.023  -2.740  1.00  0.00           H  
HETATM   56  H23 UNL     1       0.019  -1.320  -1.598  1.00  0.00           H  
HETATM   57  H24 UNL     1       0.992   0.802   1.163  1.00  0.00           H  
HETATM   58  H25 UNL     1       0.149  -2.027   0.307  1.00  0.00           H  
HETATM   59  H26 UNL     1       0.484  -1.985   2.722  1.00  0.00           H  
HETATM   60  H27 UNL     1      -0.642   0.168   2.234  1.00  0.00           H  
HETATM   61  H28 UNL     1      -1.408  -1.389   2.299  1.00  0.00           H  
HETATM   62  H29 UNL     1      -1.702  -0.997  -0.373  1.00  0.00           H  
HETATM   63  H30 UNL     1      -2.715  -2.393   1.155  1.00  0.00           H  
HETATM   64  H31 UNL     1      -4.231  -1.848   1.986  1.00  0.00           H  
HETATM   65  H32 UNL     1      -4.161  -2.336   0.218  1.00  0.00           H  
HETATM   66  H33 UNL     1      -3.357   0.611   2.638  1.00  0.00           H  
HETATM   67  H34 UNL     1      -3.734   1.675   1.163  1.00  0.00           H  
HETATM   68  H35 UNL     1      -5.547   1.311   2.702  1.00  0.00           H  
HETATM   69  H36 UNL     1      -5.639  -0.412   2.298  1.00  0.00           H  
HETATM   70  H37 UNL     1      -7.060   0.931   0.715  1.00  0.00           H  
HETATM   71  H38 UNL     1      -5.560   2.874   1.091  1.00  0.00           H  
HETATM   72  H39 UNL     1      -6.332   1.804  -1.616  1.00  0.00           H  
HETATM   73  H40 UNL     1      -7.145   0.298  -2.020  1.00  0.00           H  
HETATM   74  H41 UNL     1      -5.511   0.498  -2.656  1.00  0.00           H  
HETATM   75  H42 UNL     1      -6.375  -1.593   0.696  1.00  0.00           H  
HETATM   76  H43 UNL     1      -6.107  -1.975  -1.110  1.00  0.00           H  
HETATM   77  H44 UNL     1      -7.406  -0.933  -0.560  1.00  0.00           H  
HETATM   78  H45 UNL     1      -3.970  -1.080  -1.210  1.00  0.00           H  
HETATM   79  H46 UNL     1      -4.305   1.769  -1.623  1.00  0.00           H  
HETATM   80  H47 UNL     1      -3.478   0.589  -2.594  1.00  0.00           H  
HETATM   81  H48 UNL     1      -2.407   2.716  -0.996  1.00  0.00           H  
HETATM   82  H49 UNL     1      -1.610   1.715  -2.150  1.00  0.00           H  
HETATM   83  H50 UNL     1      -1.501   1.958   1.940  1.00  0.00           H  
HETATM   84  H51 UNL     1      -0.103   2.493   1.012  1.00  0.00           H  
HETATM   85  H52 UNL     1      -1.703   3.079   0.615  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    4    4
CONECT    3   37   38   39
CONECT    4    5   40
CONECT    5    6   41   42
CONECT    6    7   43   44
CONECT    7    8    9   10
CONECT    8   45   46   47
CONECT    9   48
CONECT   10   11   15   49
CONECT   11   12   50   51
CONECT   12   13   52   53
CONECT   13   14   15   32
CONECT   14   54   55   56
CONECT   15   16   57
CONECT   16   17   18   58
CONECT   17   59
CONECT   18   19   60   61
CONECT   19   20   32   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   29
CONECT   27   72   73   74
CONECT   28   75   76   77
CONECT   29   30   78
CONECT   30   31   79   80
CONECT   31   32   81   82
CONECT   32   33
CONECT   33   83   84   85
END

HMDB0035777
     RDKit          3D
Betulafolienetriol
 85 88  0  0  0  0  0  0  0  0999 V2000
    8.0046    0.8295    0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9929    0.1539   -0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1669    0.3365   -1.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9677   -0.5909   -0.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8202   -0.7425    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5404   -0.2318   -0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3648   -0.3870    0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6594    0.3935    1.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3149   -1.7694    0.6600 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439   -0.0373   -0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2577    1.4189   -0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8039    1.7921   -1.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0242    0.6842   -0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2514   -0.2954   -1.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750    0.0511    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019   -1.1709    0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0805   -1.5595    2.0332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0265   -0.6739    1.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8852   -0.2433    0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3591   -0.3313    0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6574   -1.7723    1.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8235    0.6636    1.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3355    0.5464    1.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9782    0.9740    0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5440    2.2651    0.3287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5624    0.0682   -0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1186    0.7122   -1.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3250   -1.2171   -0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0701   -0.0922   -0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5059    0.9647   -1.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2420    1.6075   -1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3866    1.0807   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    2.1361    0.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9560    1.3427    0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2083    1.5999    0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8789    0.0975    1.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1047    0.0318   -0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0268   -0.2913   -2.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2768    1.3972   -1.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9971   -1.0717   -1.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9825   -0.1934    0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327   -1.8201    0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6582    0.8727   -0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3801   -0.7649   -1.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8236    0.9024    2.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4536    1.1757    1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1373   -0.3011    2.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4020   -2.2260   -0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741   -0.6563   -1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9286    1.5185   -1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5313    2.0277    0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5530    2.8021   -0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7881    1.8301   -2.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2741   -0.2894   -2.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4006   -0.0234   -2.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0191   -1.3196   -1.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919    0.8019    1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1492   -2.0274    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4840   -1.9849    2.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6417    0.1680    2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077   -1.3889    2.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7024   -0.9975   -0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7149   -2.3927    1.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2312   -1.8478    1.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1613   -2.3357    0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3567    0.6110    2.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7338    1.6747    1.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5473    1.3113    2.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6388   -0.4119    2.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0601    0.9305    0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5598    2.8736    1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3321    1.8042   -1.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1446    0.2980   -2.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5112    0.4984   -2.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3755   -1.5934    0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1073   -1.9747   -1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4058   -0.9328   -0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9700   -1.0796   -1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3050    1.7689   -1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4775    0.5887   -2.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4069    2.7157   -0.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6099    1.7146   -2.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5010    1.9576    1.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1025    2.4930    1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7034    3.0791    0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 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
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 15 10  1  0
 32 19  1  0
 32 13  1  0
 29 20  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 14 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 16 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
 29 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  0
 31 82  1  0
 33 83  1  0
 33 84  1  0
 33 85  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Armillarizin	HMDB
(3alpha,12beta)-Dammar-24-ene-3,12,20-triol	HMDB
3-Epibetulafolientriol	HMDB
Betulafolientriol	HMDB
Betulafolientriol, 3-epimer	HMDB
Protopanaxadiol, (3beta,12beta)-isomer	MeSH, HMDB
20(S)-Protopanaxadiol	MeSH, HMDB

Chemical Formula

C₃₀H₅₂O₃

Average Molecular Weight

460.7321

Monoisotopic Molecular Weight

460.39164553

IUPAC Name

14-(2-hydroxy-6-methylhept-5-en-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,16-diol

Traditional Name

14-(2-hydroxy-6-methylhept-5-en-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,16-diol

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3CCC21C

InChI Identifier

InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3

InChI Key

PYXFVCFISTUSOO-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
O-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Benzoate ester
Salicylic acid or derivatives
Benzoic acid or derivatives
P-cresol
Benzoyl
Resorcinol
O-cresol
1-hydroxy-2-unsubstituted benzenoid
Phenol
Toluene
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Cyclobutanol
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Primary alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Not Available

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	236 - 238 °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	0.0035 g/L	ALOGPS
logP	5.36	ALOGPS
logP	5.53	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	14.53	ChemAxon
pKa (Strongest Basic)	-0.84	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	4	ChemAxon
Refractivity	137.24 m³·mol⁻¹	ChemAxon
Polarizability	57.16 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]+	210.531	31661259
DarkChem	[M-H]-	203.79	31661259
DeepCCS	[M-2H]-	246.007	30932474
DeepCCS	[M+Na]+	221.235	30932474
AllCCS	[M+H]+	218.1	32859911
AllCCS	[M+H-H2O]+	216.5	32859911
AllCCS	[M+NH4]+	219.7	32859911
AllCCS	[M+Na]+	220.1	32859911
AllCCS	[M-H]-	215.3	32859911
AllCCS	[M+Na-2H]-	218.0	32859911
AllCCS	[M+HCOO]-	221.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Betulafolienetriol	CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3CCC21C	2644.8	Standard polar	33892256
Betulafolienetriol	CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3CCC21C	3163.4	Standard non polar	33892256
Betulafolienetriol	CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3CCC21C	3712.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Betulafolienetriol,1TMS,isomer #1	CC(C)=CCCC(C)(O[Si](C)(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3CCC12C	3738.2	Semi standard non polar	33892256
Betulafolienetriol,1TMS,isomer #2	CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(O)C(C)(C)C3CCC12C	3741.6	Semi standard non polar	33892256
Betulafolienetriol,1TMS,isomer #3	CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[Si](C)(C)C)C(C)(C)C3CCC12C	3757.0	Semi standard non polar	33892256
Betulafolienetriol,2TMS,isomer #1	CC(C)=CCCC(C)(O[Si](C)(C)C)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(O)C(C)(C)C3CCC12C	3716.5	Semi standard non polar	33892256
Betulafolienetriol,2TMS,isomer #2	CC(C)=CCCC(C)(O[Si](C)(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[Si](C)(C)C)C(C)(C)C3CCC12C	3713.1	Semi standard non polar	33892256
Betulafolienetriol,2TMS,isomer #3	CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(O[Si](C)(C)C)C(C)(C)C3CCC12C	3617.7	Semi standard non polar	33892256
Betulafolienetriol,3TMS,isomer #1	CC(C)=CCCC(C)(O[Si](C)(C)C)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(O[Si](C)(C)C)C(C)(C)C3CCC12C	3601.5	Semi standard non polar	33892256
Betulafolienetriol,1TBDMS,isomer #1	CC(C)=CCCC(C)(O[Si](C)(C)C(C)(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3CCC12C	3959.1	Semi standard non polar	33892256
Betulafolienetriol,1TBDMS,isomer #2	CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O[Si](C)(C)C(C)(C)C)CC1C3(C)CCC(O)C(C)(C)C3CCC12C	3961.3	Semi standard non polar	33892256
Betulafolienetriol,1TBDMS,isomer #3	CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C3CCC12C	3977.5	Semi standard non polar	33892256
Betulafolienetriol,2TBDMS,isomer #1	CC(C)=CCCC(C)(O[Si](C)(C)C(C)(C)C)C1CCC2(C)C1C(O[Si](C)(C)C(C)(C)C)CC1C3(C)CCC(O)C(C)(C)C3CCC12C	4164.5	Semi standard non polar	33892256
Betulafolienetriol,2TBDMS,isomer #2	CC(C)=CCCC(C)(O[Si](C)(C)C(C)(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C3CCC12C	4158.6	Semi standard non polar	33892256
Betulafolienetriol,2TBDMS,isomer #3	CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O[Si](C)(C)C(C)(C)C)CC1C3(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C3CCC12C	4059.6	Semi standard non polar	33892256
Betulafolienetriol,3TBDMS,isomer #1	CC(C)=CCCC(C)(O[Si](C)(C)C(C)(C)C)C1CCC2(C)C1C(O[Si](C)(C)C(C)(C)C)CC1C3(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C3CCC12C	4265.7	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 - Betulafolienetriol GC-MS (Non-derivatized) - 70eV, Positive	splash10-05ow-1244900000-c1cf3b2da297bff331df	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betulafolienetriol GC-MS (3 TMS) - 70eV, Positive	splash10-03di-2120139000-d6a8fd222409cacdd922	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betulafolienetriol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betulafolienetriol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betulafolienetriol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betulafolienetriol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betulafolienetriol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betulafolienetriol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betulafolienetriol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betulafolienetriol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betulafolienetriol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betulafolienetriol GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betulafolienetriol GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betulafolienetriol GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-03	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 - Betulafolienetriol 10V, Positive-QTOF	splash10-002f-0000900000-1a87a9c1164f963f9646	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betulafolienetriol 20V, Positive-QTOF	splash10-00ou-2018900000-ddf6dab620a31407c0f9	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betulafolienetriol 40V, Positive-QTOF	splash10-014i-4429300000-5eb2f2adf06738c41b5e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betulafolienetriol 10V, Positive-QTOF	splash10-002f-0000900000-1a87a9c1164f963f9646	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betulafolienetriol 20V, Positive-QTOF	splash10-00ou-2018900000-ddf6dab620a31407c0f9	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betulafolienetriol 40V, Positive-QTOF	splash10-014i-4429300000-5eb2f2adf06738c41b5e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betulafolienetriol 10V, Positive-QTOF	splash10-002f-0000900000-1a87a9c1164f963f9646	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betulafolienetriol 20V, Positive-QTOF	splash10-00ou-2018900000-ddf6dab620a31407c0f9	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betulafolienetriol 40V, Positive-QTOF	splash10-014i-4429300000-5eb2f2adf06738c41b5e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betulafolienetriol 10V, Negative-QTOF	splash10-0a4i-0000900000-1d85361d5b6e65f36029	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betulafolienetriol 20V, Negative-QTOF	splash10-052f-0001900000-00ab80a687797db61b9f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betulafolienetriol 40V, Negative-QTOF	splash10-00nf-1109400000-572104a23946aba52db5	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betulafolienetriol 10V, Negative-QTOF	splash10-0a4i-0000900000-1d85361d5b6e65f36029	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betulafolienetriol 20V, Negative-QTOF	splash10-052f-0001900000-00ab80a687797db61b9f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betulafolienetriol 40V, Negative-QTOF	splash10-00nf-1109400000-572104a23946aba52db5	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betulafolienetriol 10V, Negative-QTOF	splash10-0a4i-0000900000-1d85361d5b6e65f36029	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betulafolienetriol 20V, Negative-QTOF	splash10-052f-0001900000-00ab80a687797db61b9f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betulafolienetriol 40V, Negative-QTOF	splash10-00nf-1109400000-572104a23946aba52db5	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betulafolienetriol 10V, Positive-QTOF	splash10-01r6-0104900000-5e50bfccc2e89570c342	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betulafolienetriol 20V, Positive-QTOF	splash10-03di-8977200000-d5add23e11abf5e80ebe	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betulafolienetriol 40V, Positive-QTOF	splash10-014i-9100000000-88255e567669bda562a3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betulafolienetriol 10V, Negative-QTOF	splash10-0a4i-0000900000-3a7889e1c147f4c4662b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betulafolienetriol 20V, Negative-QTOF	splash10-0a4i-0000900000-19939855b0ed3232a323	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betulafolienetriol 40V, Negative-QTOF	splash10-0a4i-0003900000-63c3a27ad3a67300c87f	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014526

KNApSAcK ID

C00021458

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

131751864

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 Betulafolienetriol (HMDB0035777)

MOL for HMDB0035777 (Betulafolienetriol)

3D MOL for HMDB0035777 (Betulafolienetriol)

3D SDF for HMDB0035777 (Betulafolienetriol)

3D-SDF for HMDB0035777 (Betulafolienetriol)

PDB for HMDB0035777 (Betulafolienetriol)

3D PDB for HMDB0035777 (Betulafolienetriol)

SMILES for HMDB0035777 (Betulafolienetriol)

INCHI for HMDB0035777 (Betulafolienetriol)

Structure for HMDB0035777 (Betulafolienetriol)

3D Structure for HMDB0035777 (Betulafolienetriol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra