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Showing metabocard for Avenacoside A (HMDB0033815)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 18:35:15 UTC
Update Date2022-03-07 02:53:52 UTC
HMDB IDHMDB0033815
Secondary Accession Numbers
  • HMDB33815
Metabolite Identification
Common NameAvenacoside A
DescriptionMenthyl isovalerate, also known as fema 2669 or validol, belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. Menthyl isovalerate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563862465
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033815 (Avenacoside A)


  Mrv0541 05061307222D          

 74 83  0  0  0  0            999 V2000
    5.2099    0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0248   -0.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234    0.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9817   -0.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4362   -0.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4384   -2.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6286   -0.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8052   -0.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3348   -0.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1902   -1.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9088   -2.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 74 51  1  0  0  0  0
M  END
Download

3D MOL for HMDB0033815 (Avenacoside A)

HMDB0033815
     RDKit          3D
Avenacoside A
156165  0  0  0  0  0  0  0  0999 V2000
   -9.4330   -6.2603   -1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8908   -4.9776   -0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8133   -3.9022   -1.5353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6938   -2.7425   -0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4355   -2.7398   -0.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6609   -1.6586   -0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4368   -2.0587   -1.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7190   -3.2343   -0.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5871   -4.3122   -0.5432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6270   -0.9794   -1.6102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2335   -0.3194   -0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2160    0.5511   -0.7149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0478    0.2465   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9321   -0.0647   -0.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0387    1.0664   -1.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3908    1.7322   -0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5424    3.2475   -0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1680    1.4364    1.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5836    1.3139    2.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8622    1.4414    2.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6926    1.7709    1.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366    1.3938   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895   -0.0378   -0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8538   -0.0199   -0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7340    0.8045    0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0631    2.1613   -0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9668    0.9951    1.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3822   -2.4382    1.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5070    1.0122   -1.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1501   -0.0030   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2603    2.3614   -0.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5904    2.7294   -0.7168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8106    4.0756   -0.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0372    4.5430   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9703    4.2658    1.3217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6459    4.9375   -0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9599    6.2562   -0.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3816    4.5734   -1.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3351    4.4935   -0.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5200    3.1798   -1.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2861    3.1908   -2.8744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3422   -0.8427    0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6011   -1.5248    1.5530 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.4819   -1.4744    0.2067 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.0182   -3.5602    0.5951 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0033815 (Avenacoside A)


  Mrv0541 05061307222D          

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 31 20  1  0  0  0  0
 31 27  1  0  0  0  0
 32 21  1  0  0  0  0
 33 28  1  0  0  0  0
 34 29  1  0  0  0  0
 35 32  1  0  0  0  0
 36 33  1  0  0  0  0
 37 34  1  0  0  0  0
 38 36  1  0  0  0  0
 39 35  1  0  0  0  0
 40 37  1  0  0  0  0
 42 30  1  0  0  0  0
 42 41  1  0  0  0  0
 43 41  1  0  0  0  0
 44 38  1  0  0  0  0
 45 39  1  0  0  0  0
 46 40  1  0  0  0  0
 47 43  1  0  0  0  0
 48  3  1  0  0  0  0
 48 12  1  0  0  0  0
 48 19  1  0  0  0  0
 49  4  1  0  0  0  0
 49 10  1  0  0  0  0
 49 22  1  0  0  0  0
 49 25  1  0  0  0  0
 50  5  1  0  0  0  0
 50 11  1  0  0  0  0
 50 26  1  0  0  0  0
 50 31  1  0  0  0  0
 51 13  1  0  0  0  0
 51 20  1  0  0  0  0
 52 16  1  0  0  0  0
 53 17  1  0  0  0  0
 54 18  1  0  0  0  0
 55 32  1  0  0  0  0
 56 33  1  0  0  0  0
 57 34  1  0  0  0  0
 58 35  1  0  0  0  0
 59 36  1  0  0  0  0
 60 37  1  0  0  0  0
 61 38  1  0  0  0  0
 62 39  1  0  0  0  0
 63 40  1  0  0  0  0
 64 41  1  0  0  0  0
 65 19  1  0  0  0  0
 65 44  1  0  0  0  0
 66 21  1  0  0  0  0
 66 45  1  0  0  0  0
 67 23  1  0  0  0  0
 67 47  1  0  0  0  0
 68 28  1  0  0  0  0
 68 44  1  0  0  0  0
 69 29  1  0  0  0  0
 69 46  1  0  0  0  0
 70 30  1  0  0  0  0
 70 47  1  0  0  0  0
 71 42  1  0  0  0  0
 71 45  1  0  0  0  0
 72 43  1  0  0  0  0
 72 46  1  0  0  0  0
 73 27  1  0  0  0  0
 73 51  1  0  0  0  0
 74 48  1  0  0  0  0
 74 51  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033815

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)(COC2OC(CO)C(O)C(O)C2O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C51H82O23/c1-20-31-27(73-51(20)13-12-48(3,74-51)19-65-44-38(61)36(59)33(56)28(16-52)68-44)15-26-24-7-6-22-14-23(8-10-49(22,4)25(24)9-11-50(26,31)5)67-47-43(72-46-40(63)37(60)34(57)29(17-53)69-46)41(64)42(30(18-54)70-47)71-45-39(62)35(58)32(55)21(2)66-45/h6,20-21,23-47,52-64H,7-19H2,1-5H3

> <INCHI_KEY>
AAJHVVLGKCKBSH-UHFFFAOYSA-N

> <FORMULA>
C51H82O23

> <MOLECULAR_WEIGHT>
1063.183

> <EXACT_MASS>
1062.52468893

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
111.47133767174452

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[4-hydroxy-2-(hydroxymethyl)-6-[5,7',9',13'-tetramethyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.60

> <JCHEM_LOGP>
-2.2684269269999984

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.18686224368837

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.751086730959326

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775957536624

> <JCHEM_POLAR_SURFACE_AREA>
355.29000000000013

> <JCHEM_REFRACTIVITY>
249.90350000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[4-hydroxy-2-(hydroxymethyl)-6-[5,7',9',13'-tetramethyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0033815 (Avenacoside A)

HMDB0033815
     RDKit          3D
Avenacoside A
156165  0  0  0  0  0  0  0  0999 V2000
   -9.4330   -6.2603   -1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8908   -4.9776   -0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8133   -3.9022   -1.5353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6938   -2.7425   -0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4355   -2.7398   -0.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6609   -1.6586   -0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4368   -2.0587   -1.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7190   -3.2343   -0.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5871   -4.3122   -0.5432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6270   -0.9794   -1.6102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2335   -0.3194   -0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2160    0.5511   -0.7149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0478    0.2465   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9321   -0.0647   -0.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0387    1.0664   -1.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3908    1.7322   -0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5424    3.2475   -0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1680    1.4364    1.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5836    1.3139    2.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8622    1.4414    2.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6926    1.7709    1.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366    1.3938   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895   -0.0378   -0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8538   -0.0199   -0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7340    0.8045    0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0631    2.1613   -0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9668    0.9951    1.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0099    1.6043    2.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2464    0.7773    1.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3236    1.5818    1.6416 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1153    0.7612    0.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363    1.5494    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3463    1.4605    1.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1473    0.0417    1.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8209   -0.1103    2.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6212   -0.9752    0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9845   -0.8999    0.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2835   -1.8828   -0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2448   -2.7747   -0.2955 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3989   -2.2465    0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3822   -2.4382    1.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3051   -3.8218    2.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7404   -0.8610   -0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1353   -0.7280   -0.3829 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9913   -0.2664   -1.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5070    1.0122   -1.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8817   -1.0993   -1.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3038   -2.0354   -2.7983 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7824   -0.1149    1.6844 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1501   -0.0030   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1922    0.4070   -1.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009    0.0372    0.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6654    1.2823    0.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4708    0.3309    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1072    0.9974   -0.9029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2603    2.3614   -0.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5904    2.7294   -0.7168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8106    4.0756   -0.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0372    4.5430   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9703    4.2658    1.3217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6459    4.9375   -0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9599    6.2562   -0.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3816    4.5734   -1.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3351    4.4935   -0.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5200    3.1798   -1.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2861    3.1908   -2.8744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3422   -0.8427    0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6011   -1.5248    1.5530 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8303   -2.7259    0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4819   -1.4744    0.2067 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9234   -3.7193   -0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0182   -3.5602    0.5951 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2851   -5.1046   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0325   -6.0979   -0.6423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7143   -6.3050   -2.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3348   -6.4360   -1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9437   -7.0976   -0.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1901   -4.7441    0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8567   -1.8837   -1.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2383   -0.9826   -1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8056   -2.3965   -2.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1699   -3.0601    0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9782   -3.6397   -1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1033   -5.1564   -0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8697   -1.0551    0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2768   -0.6903    0.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4155   -0.4105   -1.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3854   -0.9637   -0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2975    0.7251   -2.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643    1.8227   -1.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4912    3.6124    0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3506    3.7806    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6334    3.4664   -1.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2349    1.0915    3.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726    0.4368    2.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0661    2.1423    3.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415    2.8894    1.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    1.9708   -0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8471   -0.5351   -1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2831   -0.6862    0.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7635    0.4628   -1.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027   -1.0519   -0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4785    2.9903    0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1167    2.4623   -0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8532    2.2788   -1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7077   -0.0014    1.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7385    1.4146    3.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1584    2.6762    2.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627    0.0886    2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4393    0.9649   -0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8628    2.5844   -0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2900    1.6204    0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1842    2.1827    1.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7976   -1.1979    3.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2064    0.4105    3.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8747    0.2259    2.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0177   -0.9351   -0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4593   -1.9814    1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3920   -2.4492   -0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2441   -2.9088   -0.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5666   -1.8699    2.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3393   -2.0978    2.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3973   -4.3167    1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5393   -0.2113    0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4862    0.0990    0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7192   -0.1042   -2.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6353    1.1262   -0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0964   -0.4199   -2.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9443   -1.6016   -3.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5264   -1.0757   -0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6483    1.3984   -1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8281   -0.2922   -2.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2119    0.3960   -2.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5234   -0.9571    0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0544    1.0123    1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0596    2.2955    0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1918    0.9633    0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8496    2.6678    0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0228    4.3694   -1.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1798    5.6249   -0.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9644    4.0523   -0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8797    4.4353    1.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5054    4.9198    0.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3204    6.3007   -1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2204    5.2791   -1.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4615    5.0626    0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5451    2.6904   -1.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7549    3.1654   -3.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2718   -0.4784    1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2012   -2.1342    2.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5760   -2.9583    1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2151   -1.0473   -0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1485   -3.6072   -1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4444   -2.7022    0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2444   -5.2657    1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6683   -6.4463    0.0622 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
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
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 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
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 16 18  1  0
 18 19  2  0
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 45 47  1  0
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 18 53  1  0
 11 54  1  0
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  4 69  1  0
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 67  6  1  0
 53 13  1  0
 65 56  1  0
 22 16  1  0
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 27 21  1  0
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 71153  1  0
 72154  1  0
 73155  1  0
 74156  1  0
M  END
Download

PDB for HMDB0033815 (Avenacoside A)

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       9.725   0.370   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      29.913  -0.015   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.577   0.457   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.766  -0.543   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.014  -0.339   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.289  -4.584   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.752  -4.489   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.840  -0.732   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.229  -0.448   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.303  -0.637   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.692  -0.354   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.389  -2.600   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.755  -3.312   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.676  -3.394   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.429  -4.095   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.355  -1.987   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.363  -4.773   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.391   3.120   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.107  -0.987   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.952  -1.153   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      29.226   1.363   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.139  -3.300   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.527  -2.110   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.065  -3.111   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.915  -1.827   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.528  -3.016   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.063  -3.384   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.495  -0.703   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.900  -4.867   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      23.078   1.741   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.318  -1.865   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      30.077   2.647   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.191   0.675   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      22.587  -6.246   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      29.390   4.026   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.659   1.959   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      24.124  -6.340   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.196   1.865   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      27.853   4.120   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      24.974  -5.056   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      25.302   0.268   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      24.615   1.647   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      24.451  -1.015   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.883   0.486   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      27.002   2.836   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      24.288  -3.678   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      22.914  -0.921   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.644  -1.081   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      17.453  -1.921   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.841  -1.638   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.854  -2.233   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -1.892  -1.893   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      19.513  -6.057   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      20.854   3.214   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      31.614   2.553   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -1.729   0.770   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      21.736  -7.530   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      30.240   5.310   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -0.028   3.338   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      24.811  -7.719   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       3.047   3.149   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      27.166   5.499   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      26.512  -5.151   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      26.839   0.174   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       4.420   0.392   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      27.689   1.458   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      22.064  -2.205   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       2.032  -0.798   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      22.751  -3.583   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      22.228   0.458   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      25.465   2.931   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      25.138  -2.394   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       9.540  -3.611   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       8.167  -0.854   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   21                                                            
CONECT    3   48                                                            
CONECT    4   49                                                            
CONECT    5   50                                                            
CONECT    6    7   22                                                       
CONECT    7    6   24                                                       
CONECT    8   10   23                                                       
CONECT    9   11   25                                                       
CONECT   10    8   49                                                       
CONECT   11    9   50                                                       
CONECT   12   13   48                                                       
CONECT   13   12   51                                                       
CONECT   14   22   23                                                       
CONECT   15   26   27                                                       
CONECT   16   28   52                                                       
CONECT   17   29   53                                                       
CONECT   18   30   54                                                       
CONECT   19   48   65                                                       
CONECT   20    1   31   51                                                  
CONECT   21    2   32   66                                                  
CONECT   22    6   14   49                                                  
CONECT   23    8   14   67                                                  
CONECT   24    7   25   26                                                  
CONECT   25    9   24   49                                                  
CONECT   26   15   24   50                                                  
CONECT   27   15   31   73                                                  
CONECT   28   16   33   68                                                  
CONECT   29   17   34   69                                                  
CONECT   30   18   42   70                                                  
CONECT   31   20   27   50                                                  
CONECT   32   21   35   55                                                  
CONECT   33   28   36   56                                                  
CONECT   34   29   37   57                                                  
CONECT   35   32   39   58                                                  
CONECT   36   33   38   59                                                  
CONECT   37   34   40   60                                                  
CONECT   38   36   44   61                                                  
CONECT   39   35   45   62                                                  
CONECT   40   37   46   63                                                  
CONECT   41   42   43   64                                                  
CONECT   42   30   41   71                                                  
CONECT   43   41   47   72                                                  
CONECT   44   38   65   68                                                  
CONECT   45   39   66   71                                                  
CONECT   46   40   69   72                                                  
CONECT   47   43   67   70                                                  
CONECT   48    3   12   19   74                                             
CONECT   49    4   10   22   25                                             
CONECT   50    5   11   26   31                                             
CONECT   51   13   20   73   74                                             
CONECT   52   16                                                            
CONECT   53   17                                                            
CONECT   54   18                                                            
CONECT   55   32                                                            
CONECT   56   33                                                            
CONECT   57   34                                                            
CONECT   58   35                                                            
CONECT   59   36                                                            
CONECT   60   37                                                            
CONECT   61   38                                                            
CONECT   62   39                                                            
CONECT   63   40                                                            
CONECT   64   41                                                            
CONECT   65   19   44                                                       
CONECT   66   21   45                                                       
CONECT   67   23   47                                                       
CONECT   68   28   44                                                       
CONECT   69   29   46                                                       
CONECT   70   30   47                                                       
CONECT   71   42   45                                                       
CONECT   72   43   46                                                       
CONECT   73   27   51                                                       
CONECT   74   48   51                                                       
MASTER        0    0    0    0    0    0    0    0   74    0  166    0
END
Download

3D PDB for HMDB0033815 (Avenacoside A)

COMPND    HMDB0033815
HETATM    1  C1  UNL     1      -9.433  -6.260  -1.268  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.891  -4.978  -0.619  1.00  0.00           C  
HETATM    3  O1  UNL     1      -9.813  -3.902  -1.535  1.00  0.00           O  
HETATM    4  C3  UNL     1      -9.694  -2.743  -0.772  1.00  0.00           C  
HETATM    5  O2  UNL     1      -8.435  -2.740  -0.207  1.00  0.00           O  
HETATM    6  C4  UNL     1      -7.661  -1.659  -0.609  1.00  0.00           C  
HETATM    7  C5  UNL     1      -6.437  -2.059  -1.362  1.00  0.00           C  
HETATM    8  C6  UNL     1      -5.719  -3.234  -0.783  1.00  0.00           C  
HETATM    9  O3  UNL     1      -6.587  -4.312  -0.543  1.00  0.00           O  
HETATM   10  O4  UNL     1      -5.627  -0.979  -1.610  1.00  0.00           O  
HETATM   11  C7  UNL     1      -5.233  -0.319  -0.441  1.00  0.00           C  
HETATM   12  O5  UNL     1      -4.216   0.551  -0.715  1.00  0.00           O  
HETATM   13  C8  UNL     1      -3.048   0.246  -0.018  1.00  0.00           C  
HETATM   14  C9  UNL     1      -1.932  -0.065  -0.947  1.00  0.00           C  
HETATM   15  C10 UNL     1      -1.039   1.066  -1.335  1.00  0.00           C  
HETATM   16  C11 UNL     1      -0.391   1.732  -0.140  1.00  0.00           C  
HETATM   17  C12 UNL     1      -0.542   3.247  -0.364  1.00  0.00           C  
HETATM   18  C13 UNL     1      -1.168   1.436   1.083  1.00  0.00           C  
HETATM   19  C14 UNL     1      -0.584   1.314   2.239  1.00  0.00           C  
HETATM   20  C15 UNL     1       0.862   1.441   2.515  1.00  0.00           C  
HETATM   21  C16 UNL     1       1.693   1.771   1.304  1.00  0.00           C  
HETATM   22  C17 UNL     1       1.037   1.394  -0.008  1.00  0.00           C  
HETATM   23  C18 UNL     1       1.390  -0.038  -0.266  1.00  0.00           C  
HETATM   24  C19 UNL     1       2.854  -0.020  -0.766  1.00  0.00           C  
HETATM   25  C20 UNL     1       3.734   0.805   0.144  1.00  0.00           C  
HETATM   26  C21 UNL     1       4.063   2.161  -0.374  1.00  0.00           C  
HETATM   27  C22 UNL     1       2.967   0.995   1.439  1.00  0.00           C  
HETATM   28  C23 UNL     1       4.010   1.604   2.310  1.00  0.00           C  
HETATM   29  C24 UNL     1       5.246   0.777   1.944  1.00  0.00           C  
HETATM   30  O6  UNL     1       6.324   1.582   1.642  1.00  0.00           O  
HETATM   31  C25 UNL     1       7.115   0.761   0.840  1.00  0.00           C  
HETATM   32  C26 UNL     1       8.136   1.549   0.063  1.00  0.00           C  
HETATM   33  C27 UNL     1       9.346   1.461   1.011  1.00  0.00           C  
HETATM   34  C28 UNL     1       9.147   0.042   1.506  1.00  0.00           C  
HETATM   35  C29 UNL     1       9.821  -0.110   2.846  1.00  0.00           C  
HETATM   36  C30 UNL     1       9.621  -0.975   0.512  1.00  0.00           C  
HETATM   37  O7  UNL     1      10.984  -0.900   0.258  1.00  0.00           O  
HETATM   38  C31 UNL     1      11.284  -1.883  -0.694  1.00  0.00           C  
HETATM   39  O8  UNL     1      12.245  -2.775  -0.296  1.00  0.00           O  
HETATM   40  C32 UNL     1      13.399  -2.247   0.210  1.00  0.00           C  
HETATM   41  C33 UNL     1      13.382  -2.438   1.730  1.00  0.00           C  
HETATM   42  O9  UNL     1      13.305  -3.822   2.014  1.00  0.00           O  
HETATM   43  C34 UNL     1      13.740  -0.861  -0.181  1.00  0.00           C  
HETATM   44  O10 UNL     1      15.135  -0.728  -0.383  1.00  0.00           O  
HETATM   45  C35 UNL     1      12.991  -0.266  -1.316  1.00  0.00           C  
HETATM   46  O11 UNL     1      12.507   1.012  -1.019  1.00  0.00           O  
HETATM   47  C36 UNL     1      11.882  -1.099  -1.874  1.00  0.00           C  
HETATM   48  O12 UNL     1      12.304  -2.035  -2.798  1.00  0.00           O  
HETATM   49  O13 UNL     1       7.782  -0.115   1.684  1.00  0.00           O  
HETATM   50  C37 UNL     1       6.150  -0.003  -0.065  1.00  0.00           C  
HETATM   51  C38 UNL     1       6.192   0.407  -1.486  1.00  0.00           C  
HETATM   52  C39 UNL     1       4.901   0.037   0.671  1.00  0.00           C  
HETATM   53  C40 UNL     1      -2.665   1.282   0.974  1.00  0.00           C  
HETATM   54  C41 UNL     1      -6.471   0.331   0.147  1.00  0.00           C  
HETATM   55  O14 UNL     1      -7.107   0.997  -0.903  1.00  0.00           O  
HETATM   56  C42 UNL     1      -7.260   2.361  -0.670  1.00  0.00           C  
HETATM   57  O15 UNL     1      -8.590   2.729  -0.717  1.00  0.00           O  
HETATM   58  C43 UNL     1      -8.811   4.076  -0.792  1.00  0.00           C  
HETATM   59  C44 UNL     1     -10.037   4.543  -0.025  1.00  0.00           C  
HETATM   60  O16 UNL     1      -9.970   4.266   1.322  1.00  0.00           O  
HETATM   61  C45 UNL     1      -7.646   4.937  -0.353  1.00  0.00           C  
HETATM   62  O17 UNL     1      -7.960   6.256  -0.677  1.00  0.00           O  
HETATM   63  C46 UNL     1      -6.382   4.573  -1.106  1.00  0.00           C  
HETATM   64  O18 UNL     1      -5.335   4.493  -0.196  1.00  0.00           O  
HETATM   65  C47 UNL     1      -6.520   3.180  -1.725  1.00  0.00           C  
HETATM   66  O19 UNL     1      -7.286   3.191  -2.874  1.00  0.00           O  
HETATM   67  C48 UNL     1      -7.342  -0.843   0.620  1.00  0.00           C  
HETATM   68  O20 UNL     1      -6.601  -1.525   1.553  1.00  0.00           O  
HETATM   69  C49 UNL     1     -10.830  -2.726   0.204  1.00  0.00           C  
HETATM   70  O21 UNL     1     -11.482  -1.474   0.207  1.00  0.00           O  
HETATM   71  C50 UNL     1     -11.923  -3.719  -0.216  1.00  0.00           C  
HETATM   72  O22 UNL     1     -13.018  -3.560   0.595  1.00  0.00           O  
HETATM   73  C51 UNL     1     -11.285  -5.105  -0.061  1.00  0.00           C  
HETATM   74  O23 UNL     1     -12.033  -6.098  -0.642  1.00  0.00           O  
HETATM   75  H1  UNL     1      -9.714  -6.305  -2.339  1.00  0.00           H  
HETATM   76  H2  UNL     1      -8.335  -6.436  -1.130  1.00  0.00           H  
HETATM   77  H3  UNL     1      -9.944  -7.098  -0.751  1.00  0.00           H  
HETATM   78  H4  UNL     1      -9.190  -4.744   0.203  1.00  0.00           H  
HETATM   79  H5  UNL     1      -9.857  -1.884  -1.460  1.00  0.00           H  
HETATM   80  H6  UNL     1      -8.238  -0.983  -1.302  1.00  0.00           H  
HETATM   81  H7  UNL     1      -6.806  -2.397  -2.379  1.00  0.00           H  
HETATM   82  H8  UNL     1      -5.170  -3.060   0.139  1.00  0.00           H  
HETATM   83  H9  UNL     1      -4.978  -3.640  -1.533  1.00  0.00           H  
HETATM   84  H10 UNL     1      -6.103  -5.156  -0.437  1.00  0.00           H  
HETATM   85  H11 UNL     1      -4.870  -1.055   0.319  1.00  0.00           H  
HETATM   86  H12 UNL     1      -3.277  -0.690   0.568  1.00  0.00           H  
HETATM   87  H13 UNL     1      -2.416  -0.411  -1.914  1.00  0.00           H  
HETATM   88  H14 UNL     1      -1.385  -0.964  -0.599  1.00  0.00           H  
HETATM   89  H15 UNL     1      -0.297   0.725  -2.063  1.00  0.00           H  
HETATM   90  H16 UNL     1      -1.664   1.823  -1.896  1.00  0.00           H  
HETATM   91  H17 UNL     1      -1.491   3.612   0.102  1.00  0.00           H  
HETATM   92  H18 UNL     1       0.351   3.781   0.002  1.00  0.00           H  
HETATM   93  H19 UNL     1      -0.633   3.466  -1.449  1.00  0.00           H  
HETATM   94  H20 UNL     1      -1.235   1.091   3.114  1.00  0.00           H  
HETATM   95  H21 UNL     1       1.173   0.437   2.936  1.00  0.00           H  
HETATM   96  H22 UNL     1       1.066   2.142   3.363  1.00  0.00           H  
HETATM   97  H23 UNL     1       1.841   2.889   1.330  1.00  0.00           H  
HETATM   98  H24 UNL     1       1.566   1.971  -0.845  1.00  0.00           H  
HETATM   99  H25 UNL     1       0.847  -0.535  -1.078  1.00  0.00           H  
HETATM  100  H26 UNL     1       1.283  -0.686   0.625  1.00  0.00           H  
HETATM  101  H27 UNL     1       2.763   0.463  -1.784  1.00  0.00           H  
HETATM  102  H28 UNL     1       3.203  -1.052  -0.895  1.00  0.00           H  
HETATM  103  H29 UNL     1       3.478   2.990   0.131  1.00  0.00           H  
HETATM  104  H30 UNL     1       5.117   2.462  -0.213  1.00  0.00           H  
HETATM  105  H31 UNL     1       3.853   2.279  -1.454  1.00  0.00           H  
HETATM  106  H32 UNL     1       2.708  -0.001   1.909  1.00  0.00           H  
HETATM  107  H33 UNL     1       3.738   1.415   3.387  1.00  0.00           H  
HETATM  108  H34 UNL     1       4.158   2.676   2.207  1.00  0.00           H  
HETATM  109  H35 UNL     1       5.463   0.089   2.788  1.00  0.00           H  
HETATM  110  H36 UNL     1       8.439   0.965  -0.825  1.00  0.00           H  
HETATM  111  H37 UNL     1       7.863   2.584  -0.132  1.00  0.00           H  
HETATM  112  H38 UNL     1      10.290   1.620   0.493  1.00  0.00           H  
HETATM  113  H39 UNL     1       9.184   2.183   1.823  1.00  0.00           H  
HETATM  114  H40 UNL     1       9.798  -1.198   3.150  1.00  0.00           H  
HETATM  115  H41 UNL     1       9.206   0.411   3.626  1.00  0.00           H  
HETATM  116  H42 UNL     1      10.875   0.226   2.862  1.00  0.00           H  
HETATM  117  H43 UNL     1       9.018  -0.935  -0.393  1.00  0.00           H  
HETATM  118  H44 UNL     1       9.459  -1.981   1.001  1.00  0.00           H  
HETATM  119  H45 UNL     1      10.392  -2.449  -0.999  1.00  0.00           H  
HETATM  120  H46 UNL     1      14.244  -2.909  -0.142  1.00  0.00           H  
HETATM  121  H47 UNL     1      12.567  -1.870   2.175  1.00  0.00           H  
HETATM  122  H48 UNL     1      14.339  -2.098   2.178  1.00  0.00           H  
HETATM  123  H49 UNL     1      13.397  -4.317   1.171  1.00  0.00           H  
HETATM  124  H50 UNL     1      13.539  -0.211   0.723  1.00  0.00           H  
HETATM  125  H51 UNL     1      15.486   0.099   0.013  1.00  0.00           H  
HETATM  126  H52 UNL     1      13.719  -0.104  -2.165  1.00  0.00           H  
HETATM  127  H53 UNL     1      12.635   1.126  -0.026  1.00  0.00           H  
HETATM  128  H54 UNL     1      11.096  -0.420  -2.262  1.00  0.00           H  
HETATM  129  H55 UNL     1      12.944  -1.602  -3.414  1.00  0.00           H  
HETATM  130  H56 UNL     1       6.526  -1.076  -0.034  1.00  0.00           H  
HETATM  131  H57 UNL     1       6.648   1.398  -1.686  1.00  0.00           H  
HETATM  132  H58 UNL     1       6.828  -0.292  -2.113  1.00  0.00           H  
HETATM  133  H59 UNL     1       5.212   0.396  -2.006  1.00  0.00           H  
HETATM  134  H60 UNL     1       4.523  -0.957   0.986  1.00  0.00           H  
HETATM  135  H61 UNL     1      -3.054   1.012   1.971  1.00  0.00           H  
HETATM  136  H62 UNL     1      -3.060   2.295   0.740  1.00  0.00           H  
HETATM  137  H63 UNL     1      -6.192   0.963   0.986  1.00  0.00           H  
HETATM  138  H64 UNL     1      -6.850   2.668   0.306  1.00  0.00           H  
HETATM  139  H65 UNL     1      -9.023   4.369  -1.862  1.00  0.00           H  
HETATM  140  H66 UNL     1     -10.180   5.625  -0.186  1.00  0.00           H  
HETATM  141  H67 UNL     1     -10.964   4.052  -0.414  1.00  0.00           H  
HETATM  142  H68 UNL     1     -10.880   4.435   1.708  1.00  0.00           H  
HETATM  143  H69 UNL     1      -7.505   4.920   0.747  1.00  0.00           H  
HETATM  144  H70 UNL     1      -8.320   6.301  -1.594  1.00  0.00           H  
HETATM  145  H71 UNL     1      -6.220   5.279  -1.916  1.00  0.00           H  
HETATM  146  H72 UNL     1      -5.461   5.063   0.605  1.00  0.00           H  
HETATM  147  H73 UNL     1      -5.545   2.690  -1.853  1.00  0.00           H  
HETATM  148  H74 UNL     1      -6.755   3.165  -3.687  1.00  0.00           H  
HETATM  149  H75 UNL     1      -8.272  -0.478   1.090  1.00  0.00           H  
HETATM  150  H76 UNL     1      -7.201  -2.134   2.064  1.00  0.00           H  
HETATM  151  H77 UNL     1     -10.576  -2.958   1.237  1.00  0.00           H  
HETATM  152  H78 UNL     1     -11.215  -1.047  -0.669  1.00  0.00           H  
HETATM  153  H79 UNL     1     -12.149  -3.607  -1.299  1.00  0.00           H  
HETATM  154  H80 UNL     1     -13.444  -2.702   0.346  1.00  0.00           H  
HETATM  155  H81 UNL     1     -11.244  -5.266   1.051  1.00  0.00           H  
HETATM  156  H82 UNL     1     -12.668  -6.446   0.062  1.00  0.00           H  
CONECT    1    2   75   76   77
CONECT    2    3   73   78
CONECT    3    4
CONECT    4    5   69   79
CONECT    5    6
CONECT    6    7   67   80
CONECT    7    8   10   81
CONECT    8    9   82   83
CONECT    9   84
CONECT   10   11
CONECT   11   12   54   85
CONECT   12   13
CONECT   13   14   53   86
CONECT   14   15   87   88
CONECT   15   16   89   90
CONECT   16   17   18   22
CONECT   17   91   92   93
CONECT   18   19   19   53
CONECT   19   20   94
CONECT   20   21   95   96
CONECT   21   22   27   97
CONECT   22   23   98
CONECT   23   24   99  100
CONECT   24   25  101  102
CONECT   25   26   27   52
CONECT   26  103  104  105
CONECT   27   28  106
CONECT   28   29  107  108
CONECT   29   30   52  109
CONECT   30   31
CONECT   31   32   49   50
CONECT   32   33  110  111
CONECT   33   34  112  113
CONECT   34   35   36   49
CONECT   35  114  115  116
CONECT   36   37  117  118
CONECT   37   38
CONECT   38   39   47  119
CONECT   39   40
CONECT   40   41   43  120
CONECT   41   42  121  122
CONECT   42  123
CONECT   43   44   45  124
CONECT   44  125
CONECT   45   46   47  126
CONECT   46  127
CONECT   47   48  128
CONECT   48  129
CONECT   50   51   52  130
CONECT   51  131  132  133
CONECT   52  134
CONECT   53  135  136
CONECT   54   55   67  137
CONECT   55   56
CONECT   56   57   65  138
CONECT   57   58
CONECT   58   59   61  139
CONECT   59   60  140  141
CONECT   60  142
CONECT   61   62   63  143
CONECT   62  144
CONECT   63   64   65  145
CONECT   64  146
CONECT   65   66  147
CONECT   66  148
CONECT   67   68  149
CONECT   68  150
CONECT   69   70   71  151
CONECT   70  152
CONECT   71   72   73  153
CONECT   72  154
CONECT   73   74  155
CONECT   74  156
END
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SMILES for HMDB0033815 (Avenacoside A)

CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)(COC2OC(CO)C(O)C(O)C2O)O1
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INCHI for HMDB0033815 (Avenacoside A)

InChI=1S/C51H82O23/c1-20-31-27(73-51(20)13-12-48(3,74-51)19-65-44-38(61)36(59)33(56)28(16-52)68-44)15-26-24-7-6-22-14-23(8-10-49(22,4)25(24)9-11-50(26,31)5)67-47-43(72-46-40(63)37(60)34(57)29(17-53)69-46)41(64)42(30(18-54)70-47)71-45-39(62)35(58)32(55)21(2)66-45/h6,20-21,23-47,52-64H,7-19H2,1-5H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Menthyl isovaleric acidGenerator
FEMA 2669HMDB
ValidolHMDB
Avenacosid aHMDB
Chemical FormulaC51H82O23
Average Molecular Weight1063.183
Monoisotopic Molecular Weight1062.52468893
IUPAC Name2-{[4-hydroxy-2-(hydroxymethyl)-6-[5,7',9',13'-tetramethyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
Traditional Name2-{[4-hydroxy-2-(hydroxymethyl)-6-[5,7',9',13'-tetramethyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
CAS Registry Number24915-65-9
SMILES
CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)(COC2OC(CO)C(O)C(O)C2O)O1
InChI Identifier
InChI=1S/C51H82O23/c1-20-31-27(73-51(20)13-12-48(3,74-51)19-65-44-38(61)36(59)33(56)28(16-52)68-44)15-26-24-7-6-22-14-23(8-10-49(22,4)25(24)9-11-50(26,31)5)67-47-43(72-46-40(63)37(60)34(57)29(17-53)69-46)41(64)42(30(18-54)70-47)71-45-39(62)35(58)32(55)21(2)66-45/h6,20-21,23-47,52-64H,7-19H2,1-5H3
InChI KeyAAJHVVLGKCKBSH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentMenthane monoterpenoids
Alternative Parents
Substituents
  • P-menthane monoterpenoid
  • Monocyclic monoterpenoid
  • Fatty acid ester
  • Fatty acyl
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.19 g/LALOGPS
logP-0.6ALOGPS
logP-2.3ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)11.75ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count23ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area355.29 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity249.9 m³·mol⁻¹ChemAxon
Polarizability111.47 ųChemAxon
Number of Rings10ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-345.50830932474
DeepCCS[M+Na]+319.40430932474
AllCCS[M+H]+303.132859911
AllCCS[M+H-H2O]+303.732859911
AllCCS[M+NH4]+302.532859911
AllCCS[M+Na]+302.332859911
AllCCS[M-H]-292.132859911
AllCCS[M+Na-2H]-298.232859911
AllCCS[M+HCOO]-305.032859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avenacoside A 10V, Positive-QTOFsplash10-000t-6110180694-696938c8d5b06435d46c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avenacoside A 20V, Positive-QTOFsplash10-0ugm-1211380951-a1a8db284ce02e167fd82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avenacoside A 40V, Positive-QTOFsplash10-0ufv-1201360930-47c6b8ba11cf0591253a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avenacoside A 10V, Negative-QTOFsplash10-01ox-9510020261-3948614ae4f56057d7d42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avenacoside A 20V, Negative-QTOFsplash10-0007-8930040252-afb5f99542cbc4c5508d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avenacoside A 40V, Negative-QTOFsplash10-0f96-4910050410-37c02904e021dd9db81d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avenacoside A 10V, Negative-QTOFsplash10-03di-9100000012-83f27755bd085738541f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avenacoside A 20V, Negative-QTOFsplash10-0btm-9200000023-99f5b6a03ee98324ef732021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avenacoside A 40V, Negative-QTOFsplash10-0k9f-9200000821-e53ce9dac0a22d66ddbc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avenacoside A 10V, Positive-QTOFsplash10-03fs-9400000021-679f7702071ca6aff0a42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avenacoside A 20V, Positive-QTOFsplash10-02vj-9801010517-e867468d82a95553b94b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avenacoside A 40V, Positive-QTOFsplash10-0a4s-9401000013-b38c0d449adc281a83692021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB016218
KNApSAcK IDNot Available
Chemspider ID107053
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMenthyl isovalerate
METLIN IDNot Available
PubChem Compound119900
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.