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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 06:14:53 UTC

Update Date

2021-09-23 06:14:53 UTC

HMDB ID

HMDB0302069

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Isolappaol C

Description

(4R)-4-({3-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl}methyl)-5-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-one belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed. Based on a literature review very few articles have been published on (4R)-4-({3-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl}methyl)-5-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-one.

Structure

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


  Mrv0541 02241212232D          

 40 43  0  0  0  0            999 V2000
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 22 40  1  0  0  0  0
M  END

HMDB0302069
     RDKit          3D
Isolappaol C
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M  END


  Mrv0541 02241212232D          

 40 43  0  0  0  0            999 V2000
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    1.9614   -0.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2389    0.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4184    0.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469   -0.2242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5744   -0.0847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8664    1.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2212    2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 14  1  0  0  0  0
 15 14  2  0  0  0  0
 14 13  1  0  0  0  0
 13 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 22  1  0  0  0  0
 17 39  1  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  6  0  0  0
 36 33  1  0  0  0  0
 33 37  1  0  0  0  0
 34 35  1  0  0  0  0
 34 37  1  0  0  0  0
 35 36  1  0  0  0  0
 35 38  2  0  0  0  0
 36 39  1  1  0  0  0
 22 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302069

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(CC2OCC(=O)[C@@H]2CC2=CC(OC)=C(O)C(=C2)C(CO)C(O)C2=CC(OC)=C(O)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H34O10/c1-37-26-11-16(4-6-22(26)32)10-25-20(24(34)15-40-25)9-17-8-19(30(36)28(12-17)39-3)21(14-31)29(35)18-5-7-23(33)27(13-18)38-2/h4-8,11-13,20-21,25,29,31-33,35-36H,9-10,14-15H2,1-3H3/t20-,21?,25?,29?/m0/s1

> <INCHI_KEY>
VATSUWAZXUGJHK-ZVNSVDPLSA-N

> <FORMULA>
C30H34O10

> <MOLECULAR_WEIGHT>
554.585

> <EXACT_MASS>
554.215197308

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
57.87168429011266

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-4-({3-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl}methyl)-5-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-one

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.956453133

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.000671774515398

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.512637848324859

> <JCHEM_PKA_STRONGEST_BASIC>
-2.710501475035005

> <JCHEM_POLAR_SURFACE_AREA>
155.14

> <JCHEM_REFRACTIVITY>
146.5843

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-({3-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl}methyl)-5-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302069
     RDKit          3D
Isolappaol C
 74 77  0  0  0  0  0  0  0  0999 V2000
    9.3705   -0.1156   -0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9852    1.1875    0.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7741    1.7917    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5933    1.1944   -0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4259    1.8668   -0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1129    1.2875   -0.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501    0.2768    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6909   -0.7979   -0.0497 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0928   -1.6847   -0.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316   -1.2607   -1.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8884   -1.5414   -1.9867 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4936   -0.4762    0.1290 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2757    0.1617    0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -0.7584    0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0726   -1.8270    1.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0454   -2.5885    1.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0694   -3.6436    2.5005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0492   -4.0509    3.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2096   -2.3004    0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3450   -3.1173    1.1756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2356   -1.2653    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5179   -0.7054   -0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5746   -0.6741   -1.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4884   -2.0320   -2.4079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6693   -1.0733    0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3414   -0.5886    1.6915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9515   -0.3428    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1003   -1.0954   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3284   -0.4887   -0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3934    0.8711   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6386    1.4948   -0.5753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2185    1.6350   -0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3424    2.9780   -0.4351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3915    3.9941   -0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9907    0.9979   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0584   -0.5045   -0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3950    3.2119   -0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5288    3.8274    0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7154    3.1361    0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8458    3.7777    0.8530 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6044   -0.6472   -0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3856   -0.1231   -0.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4835   -0.6287    0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6641    0.1658   -0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3780    2.0882   -1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3357    0.8707   -1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9222    0.6644    1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200   -2.6622   -0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5954   -1.7512   -1.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6883   -1.2983    0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9880    1.1064    0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4370    0.4665    1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0220   -2.0105    1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323   -5.1906    3.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0330   -3.8324    2.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1007   -3.6260    4.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3282   -3.8999    1.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3375    0.4646   -0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4452   -0.1959   -2.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6728   -0.1927   -2.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0790   -2.0814   -3.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9044   -2.1103    0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0720   -0.7788    2.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0616   -2.1692    0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2319   -1.1011   -0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4907    0.9388   -0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7192    4.9154    0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4448    3.6135    0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2738    4.3285   -1.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1103    1.6307   -0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    0.2980   -0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4762    3.7531   -0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4619    4.8721    0.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7488    3.3649    0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  2  0
 21 36  2  0
  5 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39  3  1  0
 12  7  1  0
 36 14  1  0
 35 27  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  4 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  9 48  1  0
  9 49  1  0
 12 50  1  1
 13 51  1  0
 13 52  1  0
 15 53  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
 20 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 25 62  1  0
 26 63  1  0
 28 64  1  0
 29 65  1  0
 31 66  1  0
 34 67  1  0
 34 68  1  0
 34 69  1  0
 35 70  1  0
 36 71  1  0
 37 72  1  0
 38 73  1  0
 40 74  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -8.415  -0.275   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.749  -1.045   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.749  -2.585   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.415  -3.355   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.081  -2.585   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.081  -1.045   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.748  -0.275   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.748  -3.355   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.414  -2.585   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.414  -1.045   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.414   2.035   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -5.748   1.265   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.080  -0.275   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.080   1.265   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.747   2.035   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.747  -1.045   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.413  -0.275   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.413   1.265   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -11.082  -3.355   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -8.415  -4.895   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -7.081  -5.665   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.747   3.575   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.329  -2.729   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.995  -3.499   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.995  -5.039   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.329  -5.809   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.662  -5.039   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.662  -3.499   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.996  -5.809   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       8.996  -2.729   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.996  -1.189   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.661  -2.729   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.661  -1.189   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.179   1.249   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.648   1.088   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.328  -0.419   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.806  -0.158   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       1.617   2.232   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.921  -1.045   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.413   4.345   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   19                                                  
CONECT    4    3    5   20                                                  
CONECT    5    4    6                                                       
CONECT    6    1    7    5                                                  
CONECT    7    6   10   12                                                  
CONECT    8    9                                                            
CONECT    9    8   10                                                       
CONECT   10    9   13    7                                                  
CONECT   11   14                                                            
CONECT   12    7                                                            
CONECT   13   10   14   16                                                  
CONECT   14   11   15   13                                                  
CONECT   15   14   18   22                                                  
CONECT   16   13   17                                                       
CONECT   17   16   18   39                                                  
CONECT   18   15   17                                                       
CONECT   19    3                                                            
CONECT   20    4   21                                                       
CONECT   21   20                                                            
CONECT   22   15   40                                                       
CONECT   23   24   28                                                       
CONECT   24   23   25   32                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   23   27   30                                                  
CONECT   29   27                                                            
CONECT   30   28   31                                                       
CONECT   31   30                                                            
CONECT   32   24   33                                                       
CONECT   33   32   36   37                                                  
CONECT   34   35   37                                                       
CONECT   35   34   36   38                                                  
CONECT   36   33   35   39                                                  
CONECT   37   33   34                                                       
CONECT   38   35                                                            
CONECT   39   17   36                                                       
CONECT   40   22                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

COMPND    HMDB0302069
HETATM    1  C1  UNL     1       9.370  -0.116  -0.115  1.00  0.00           C  
HETATM    2  O1  UNL     1       8.985   1.187   0.142  1.00  0.00           O  
HETATM    3  C2  UNL     1       7.774   1.792   0.041  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.593   1.194  -0.388  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.426   1.867  -0.442  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.113   1.287  -0.883  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.750   0.277   0.106  1.00  0.00           C  
HETATM    8  O2  UNL     1       4.691  -0.798  -0.050  1.00  0.00           O  
HETATM    9  C7  UNL     1       4.093  -1.685  -0.974  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.632  -1.261  -1.100  1.00  0.00           C  
HETATM   11  O3  UNL     1       1.888  -1.541  -1.987  1.00  0.00           O  
HETATM   12  C9  UNL     1       2.494  -0.476   0.129  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.276   0.162   0.548  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.111  -0.758   0.539  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.073  -1.827   1.431  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.045  -2.589   1.638  1.00  0.00           C  
HETATM   17  O4  UNL     1      -1.069  -3.644   2.500  1.00  0.00           O  
HETATM   18  C14 UNL     1       0.049  -4.051   3.240  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.210  -2.300   0.942  1.00  0.00           C  
HETATM   20  O5  UNL     1      -3.345  -3.117   1.176  1.00  0.00           O  
HETATM   21  C16 UNL     1      -2.236  -1.265   0.056  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.518  -0.705  -0.463  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.575  -0.674  -1.952  1.00  0.00           C  
HETATM   24  O6  UNL     1      -3.488  -2.032  -2.408  1.00  0.00           O  
HETATM   25  C19 UNL     1      -4.669  -1.073   0.339  1.00  0.00           C  
HETATM   26  O7  UNL     1      -4.341  -0.589   1.692  1.00  0.00           O  
HETATM   27  C20 UNL     1      -5.951  -0.343   0.032  1.00  0.00           C  
HETATM   28  C21 UNL     1      -7.100  -1.095  -0.045  1.00  0.00           C  
HETATM   29  C22 UNL     1      -8.328  -0.489  -0.249  1.00  0.00           C  
HETATM   30  C23 UNL     1      -8.393   0.871  -0.375  1.00  0.00           C  
HETATM   31  O8  UNL     1      -9.639   1.495  -0.575  1.00  0.00           O  
HETATM   32  C24 UNL     1      -7.219   1.635  -0.299  1.00  0.00           C  
HETATM   33  O9  UNL     1      -7.342   2.978  -0.435  1.00  0.00           O  
HETATM   34  C25 UNL     1      -6.392   3.994  -0.420  1.00  0.00           C  
HETATM   35  C26 UNL     1      -5.991   0.998  -0.094  1.00  0.00           C  
HETATM   36  C27 UNL     1      -1.058  -0.504  -0.141  1.00  0.00           C  
HETATM   37  C28 UNL     1       5.395   3.212  -0.062  1.00  0.00           C  
HETATM   38  C29 UNL     1       6.529   3.827   0.360  1.00  0.00           C  
HETATM   39  C30 UNL     1       7.715   3.136   0.418  1.00  0.00           C  
HETATM   40  O10 UNL     1       8.846   3.778   0.853  1.00  0.00           O  
HETATM   41  H1  UNL     1       8.604  -0.647  -0.679  1.00  0.00           H  
HETATM   42  H2  UNL     1      10.386  -0.123  -0.585  1.00  0.00           H  
HETATM   43  H3  UNL     1       9.484  -0.629   0.879  1.00  0.00           H  
HETATM   44  H4  UNL     1       6.664   0.166  -0.683  1.00  0.00           H  
HETATM   45  H5  UNL     1       3.378   2.088  -1.059  1.00  0.00           H  
HETATM   46  H6  UNL     1       4.336   0.871  -1.908  1.00  0.00           H  
HETATM   47  H7  UNL     1       3.922   0.664   1.169  1.00  0.00           H  
HETATM   48  H8  UNL     1       4.020  -2.662  -0.409  1.00  0.00           H  
HETATM   49  H9  UNL     1       4.595  -1.751  -1.922  1.00  0.00           H  
HETATM   50  H10 UNL     1       2.688  -1.298   0.954  1.00  0.00           H  
HETATM   51  H11 UNL     1       0.988   1.106   0.088  1.00  0.00           H  
HETATM   52  H12 UNL     1       1.437   0.467   1.656  1.00  0.00           H  
HETATM   53  H13 UNL     1       1.022  -2.010   1.945  1.00  0.00           H  
HETATM   54  H14 UNL     1       0.032  -5.191   3.387  1.00  0.00           H  
HETATM   55  H15 UNL     1       1.033  -3.832   2.726  1.00  0.00           H  
HETATM   56  H16 UNL     1       0.101  -3.626   4.238  1.00  0.00           H  
HETATM   57  H17 UNL     1      -3.328  -3.900   1.804  1.00  0.00           H  
HETATM   58  H18 UNL     1      -3.338   0.465  -0.227  1.00  0.00           H  
HETATM   59  H19 UNL     1      -4.445  -0.196  -2.405  1.00  0.00           H  
HETATM   60  H20 UNL     1      -2.673  -0.193  -2.411  1.00  0.00           H  
HETATM   61  H21 UNL     1      -3.079  -2.081  -3.294  1.00  0.00           H  
HETATM   62  H22 UNL     1      -4.904  -2.110   0.422  1.00  0.00           H  
HETATM   63  H23 UNL     1      -5.072  -0.779   2.281  1.00  0.00           H  
HETATM   64  H24 UNL     1      -7.062  -2.169   0.051  1.00  0.00           H  
HETATM   65  H25 UNL     1      -9.232  -1.101  -0.301  1.00  0.00           H  
HETATM   66  H26 UNL     1     -10.491   0.939  -0.621  1.00  0.00           H  
HETATM   67  H27 UNL     1      -6.719   4.915   0.116  1.00  0.00           H  
HETATM   68  H28 UNL     1      -5.445   3.613   0.009  1.00  0.00           H  
HETATM   69  H29 UNL     1      -6.274   4.329  -1.496  1.00  0.00           H  
HETATM   70  H30 UNL     1      -5.110   1.631  -0.055  1.00  0.00           H  
HETATM   71  H31 UNL     1      -1.097   0.298  -0.869  1.00  0.00           H  
HETATM   72  H32 UNL     1       4.476   3.753  -0.101  1.00  0.00           H  
HETATM   73  H33 UNL     1       6.462   4.872   0.647  1.00  0.00           H  
HETATM   74  H34 UNL     1       9.749   3.365   0.916  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3
CONECT    3    4    4   39
CONECT    4    5   44
CONECT    5    6   37   37
CONECT    6    7   45   46
CONECT    7    8   12   47
CONECT    8    9
CONECT    9   10   48   49
CONECT   10   11   11   12
CONECT   12   13   50
CONECT   13   14   51   52
CONECT   14   15   15   36
CONECT   15   16   53
CONECT   16   17   19   19
CONECT   17   18
CONECT   18   54   55   56
CONECT   19   20   21
CONECT   20   57
CONECT   21   22   36   36
CONECT   22   23   25   58
CONECT   23   24   59   60
CONECT   24   61
CONECT   25   26   27   62
CONECT   26   63
CONECT   27   28   28   35
CONECT   28   29   64
CONECT   29   30   30   65
CONECT   30   31   32
CONECT   31   66
CONECT   32   33   35   35
CONECT   33   34
CONECT   34   67   68   69
CONECT   35   70
CONECT   36   71
CONECT   37   38   72
CONECT   38   39   39   73
CONECT   39   40
CONECT   40   74
END

HMDB0302069
     RDKit          3D
Isolappaol C
 74 77  0  0  0  0  0  0  0  0999 V2000
    9.3705   -0.1156   -0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9852    1.1875    0.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7741    1.7917    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5933    1.1944   -0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4259    1.8668   -0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1129    1.2875   -0.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501    0.2768    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6909   -0.7979   -0.0497 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0928   -1.6847   -0.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316   -1.2607   -1.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8884   -1.5414   -1.9867 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4936   -0.4762    0.1290 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2757    0.1617    0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -0.7584    0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0726   -1.8270    1.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0454   -2.5885    1.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0694   -3.6436    2.5005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0492   -4.0509    3.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2096   -2.3004    0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3450   -3.1173    1.1756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2356   -1.2653    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5179   -0.7054   -0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5746   -0.6741   -1.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4884   -2.0320   -2.4079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6693   -1.0733    0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3414   -0.5886    1.6915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9515   -0.3428    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1003   -1.0954   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3284   -0.4887   -0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3934    0.8711   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6386    1.4948   -0.5753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2185    1.6350   -0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3424    2.9780   -0.4351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3915    3.9941   -0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9907    0.9979   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0584   -0.5045   -0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3950    3.2119   -0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5288    3.8274    0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7154    3.1361    0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8458    3.7777    0.8530 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6044   -0.6472   -0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3856   -0.1231   -0.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4835   -0.6287    0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6641    0.1658   -0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3780    2.0882   -1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3357    0.8707   -1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9222    0.6644    1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200   -2.6622   -0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5954   -1.7512   -1.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6883   -1.2983    0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9880    1.1064    0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4370    0.4665    1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0220   -2.0105    1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323   -5.1906    3.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0330   -3.8324    2.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1007   -3.6260    4.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3282   -3.8999    1.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3375    0.4646   -0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4452   -0.1959   -2.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6728   -0.1927   -2.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0790   -2.0814   -3.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9044   -2.1103    0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0720   -0.7788    2.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0616   -2.1692    0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2319   -1.1011   -0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4907    0.9388   -0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7192    4.9154    0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4448    3.6135    0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2738    4.3285   -1.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1103    1.6307   -0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    0.2980   -0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4762    3.7531   -0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4619    4.8721    0.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7488    3.3649    0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  2  0
 21 36  2  0
  5 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39  3  1  0
 12  7  1  0
 36 14  1  0
 35 27  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  4 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  9 48  1  0
  9 49  1  0
 12 50  1  1
 13 51  1  0
 13 52  1  0
 15 53  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
 20 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 25 62  1  0
 26 63  1  0
 28 64  1  0
 29 65  1  0
 31 66  1  0
 34 67  1  0
 34 68  1  0
 34 69  1  0
 35 70  1  0
 36 71  1  0
 37 72  1  0
 38 73  1  0
 40 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₃₄O₁₀

Average Molecular Weight

554.585

Monoisotopic Molecular Weight

554.215197308

IUPAC Name

(4R)-4-({3-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl}methyl)-5-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-one

Traditional Name

(4R)-4-({3-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl}methyl)-5-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-one

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(CC2OCC(=O)[C@@H]2CC2=CC(OC)=C(O)C(=C2)C(CO)C(O)C2=CC(OC)=C(O)C=C2)=C1

InChI Identifier

InChI=1S/C30H34O10/c1-37-26-11-16(4-6-22(26)32)10-25-20(24(34)15-40-25)9-17-8-19(30(36)28(12-17)39-3)21(14-31)29(35)18-5-7-23(33)27(13-18)38-2/h4-8,11-13,20-21,25,29,31-33,35-36H,9-10,14-15H2,1-3H3/t20-,21?,25?,29?/m0/s1

InChI Key

VATSUWAZXUGJHK-ZVNSVDPLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Not Available

Sub Class

Not Available

Direct Parent

Lignans, neolignans and related compounds

Alternative Parents

Substituents

Neolignan skeleton
Stilbene
Methoxyphenol
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
3-furanone
Benzenoid
Tetrahydrofuran
Secondary alcohol
Ketone
Cyclic ketone
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Aromatic alcohol
Primary alcohol
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Burdock (FooDB: FOOD00017)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.59	ALOGPS
logP	2.96	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	9.51	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	155.14 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	146.58 m³·mol⁻¹	ChemAxon
Polarizability	57.87 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	233.79	32859911
AllCCS	[M+H-H2O]+	231.976	32859911
AllCCS	[M+Na]+	235.917	32859911
AllCCS	[M+NH4]+	235.446	32859911
AllCCS	[M-H]-	232.168	32859911
AllCCS	[M+Na-2H]-	234.674	32859911
AllCCS	[M+HCOO]-	237.576	32859911
DeepCCS	[M+H]+	232.63	30932474
DeepCCS	[M-H]-	230.735	30932474
DeepCCS	[M-2H]-	263.976	30932474
DeepCCS	[M+Na]+	238.409	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolappaol C 10V, Positive-QTOF	splash10-000i-0200090000-5c0639863795c83bb2e6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolappaol C 20V, Positive-QTOF	splash10-0gbi-0416290000-3273e4bdd153d5923c2a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolappaol C 40V, Positive-QTOF	splash10-0udi-1901000000-03be18b12c1434832860	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolappaol C 10V, Negative-QTOF	splash10-0udi-0100090000-f4d6bac9f9b2c3061546	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolappaol C 20V, Negative-QTOF	splash10-059j-0817090000-d199f03ac63aa0f82d19	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolappaol C 40V, Negative-QTOF	splash10-0006-4339130000-5ace3e3fe56cd179782a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolappaol C 10V, Positive-QTOF	splash10-0550-0601290000-4e34fdbc0f9dde86b339	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolappaol C 20V, Positive-QTOF	splash10-0a5i-0901260000-efc844918d687d7ca817	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolappaol C 40V, Positive-QTOF	splash10-052r-1900010000-56d84491f2e4cb8d37a1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolappaol C 10V, Negative-QTOF	splash10-0udi-0000090000-cc0caf1536f8365c5b1d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolappaol C 20V, Negative-QTOF	splash10-0pc0-0100290000-7f8ab6f1972a10b2823b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolappaol C 40V, Negative-QTOF	splash10-0udi-1502490000-01c9835929fa5787a819	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB001820

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Isolappaol C (HMDB0302069)

MOL for HMDB0302069 (Isolappaol C)

3D MOL for HMDB0302069 (Isolappaol C)

3D SDF for HMDB0302069 (Isolappaol C)

3D-SDF for HMDB0302069 (Isolappaol C)

PDB for HMDB0302069 (Isolappaol C)

3D PDB for HMDB0302069 (Isolappaol C)

SMILES for HMDB0302069 (Isolappaol C)

INCHI for HMDB0302069 (Isolappaol C)

Structure for HMDB0302069 (Isolappaol C)

3D Structure for HMDB0302069 (Isolappaol C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra