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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-22 16:48:08 UTC

Update Date

2021-09-22 16:48:08 UTC

HMDB ID

HMDB0301742

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Conidendrin

Description

Conidendrin, also known as alpha-conidendrin, is a member of the class of compounds known as lignan lactones. Lignan lactones are lignans that contain a lactone moiety. They include 1-aryltetralin lactones, dibenzylbutyrolactone lignans, and podophyllotoxins, among others. Conidendrin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Conidendrin can be found in sesame, which makes conidendrin a potential biomarker for the consumption of this food product.

Structure

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


  Mrv1652309271714132D          

 26 29  0  0  1  0            999 V2000
    6.2101    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089   -1.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  6  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 14  1  6  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
  5 17  1  0  0  0  0
 10 18  1  1  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 18 26  1  0  0  0  0
M  END

HMDB0301742
     RDKit          3D
Conidendrin
 46 49  0  0  0  0  0  0  0  0999 V2000
   -4.8415    0.8184   -3.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1724    0.4040   -2.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4915   -0.0059   -0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2838    0.5999   -0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5634    0.1637    0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3139    0.8257    0.9227 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8492    0.5086    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1479    1.2512   -1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2240    0.9699   -1.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179    1.7068   -3.0542 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0654   -0.0972   -1.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1527   -0.4220   -2.3720 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0276   -1.4803   -2.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7747   -0.8437   -0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6915   -0.5383    0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3879   -1.3248    1.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1187   -0.3194    2.6475 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3301    0.5714    2.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5284    0.1474    2.7749 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356    1.9031    2.7084 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5426    1.9399    2.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173    0.6417    2.3785 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0560   -0.9198    1.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2291   -1.5561    0.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9319   -1.1067   -0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1125   -1.7599   -0.5933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7728    0.1865   -3.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2883    0.8038   -4.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3066    1.8651   -2.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9644    1.4475   -1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4935    1.9353    0.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4973    2.0810   -1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9462    2.4752   -3.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5385   -2.4535   -2.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2149   -1.5162   -1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9936   -1.3998   -2.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3834   -1.6800   -0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059   -2.0461    1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2963   -1.8988    1.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186   -0.7761    3.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3926    1.8926    4.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0571    2.8219    2.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888    0.4078    2.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5103   -1.2714    2.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5829   -2.3992    1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4524   -2.5532   -0.0692 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  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 22  6  1  0
 15  7  1  0
 22 17  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  1
  8 32  1  0
 10 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  1
 21 41  1  0
 21 42  1  0
 22 43  1  1
 23 44  1  0
 24 45  1  0
 26 46  1  0
M  END


  Mrv1652309271714132D          

 26 29  0  0  1  0            999 V2000
    6.2101    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089   -1.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  6  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 14  1  6  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
  5 17  1  0  0  0  0
 10 18  1  1  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 18 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301742

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C=C1O)[C@H]([C@@H]1COC(=O)[C@@H]1C2)C1=CC=C(O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O6/c1-24-17-6-10(3-4-15(17)21)19-12-8-16(22)18(25-2)7-11(12)5-13-14(19)9-26-20(13)23/h3-4,6-8,13-14,19,21-22H,5,9H2,1-2H3/t13-,14-,19-/m1/s1

> <INCHI_KEY>
CAYMSCGTKZIVTN-PJIJBLCYSA-N

> <FORMULA>
C20H20O6

> <MOLECULAR_WEIGHT>
356.3692

> <EXACT_MASS>
356.125988372

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.4899438591318

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aS,4R,9aR)-6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methoxy-1H,3H,3aH,4H,9H,9aH-naphtho[2,3-c]furan-1-one

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.7393597640000005

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.194051213775195

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.587003085502715

> <JCHEM_PKA_STRONGEST_BASIC>
-4.590109739506539

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
94.22000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3aS,4R,9aR)-6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3H,3aH,4H,9H,9aH-naphtho[2,3-c]furan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301742
     RDKit          3D
Conidendrin
 46 49  0  0  0  0  0  0  0  0999 V2000
   -4.8415    0.8184   -3.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1724    0.4040   -2.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4915   -0.0059   -0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2838    0.5999   -0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5634    0.1637    0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3139    0.8257    0.9227 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8492    0.5086    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1479    1.2512   -1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2240    0.9699   -1.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179    1.7068   -3.0542 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0654   -0.0972   -1.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1527   -0.4220   -2.3720 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0276   -1.4803   -2.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7747   -0.8437   -0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6915   -0.5383    0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3879   -1.3248    1.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1187   -0.3194    2.6475 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3301    0.5714    2.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5284    0.1474    2.7749 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356    1.9031    2.7084 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5426    1.9399    2.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173    0.6417    2.3785 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0560   -0.9198    1.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2291   -1.5561    0.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9319   -1.1067   -0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1125   -1.7599   -0.5933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7728    0.1865   -3.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2883    0.8038   -4.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3066    1.8651   -2.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9644    1.4475   -1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4935    1.9353    0.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4973    2.0810   -1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9462    2.4752   -3.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5385   -2.4535   -2.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2149   -1.5162   -1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9936   -1.3998   -2.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3834   -1.6800   -0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059   -2.0461    1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2963   -1.8988    1.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186   -0.7761    3.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3926    1.8926    4.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0571    2.8219    2.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888    0.4078    2.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5103   -1.2714    2.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5829   -2.3992    1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4524   -2.5532   -0.0692 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  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 22  6  1  0
 15  7  1  0
 22 17  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  1
  8 32  1  0
 10 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  1
 21 41  1  0
 21 42  1  0
 22 43  1  1
 23 44  1  0
 24 45  1  0
 26 46  1  0
M  END

HEADER    PROTEIN                                 27-SEP-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-17         0                                  
HETATM    1  C   UNK     0      11.592   3.613   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.259   4.383   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.925   3.613   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.591   1.303   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.925   2.073   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      10.259   1.303   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.220   2.843   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.650   5.553   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.924  -0.237   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.258  -1.007   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.258  -2.547   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.924  -3.317   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.924  -4.857   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.590  -2.547   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.257  -3.317   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.923  -2.547   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.590  -1.007   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   17                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8                                                            
CONECT   10    6   11   18                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   11   17                                                  
CONECT   17   16    5                                                       
CONECT   18   10   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   18                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0301742
HETATM    1  C1  UNL     1      -4.841   0.818  -3.020  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.172   0.404  -2.009  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.491  -0.006  -0.992  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.284   0.600  -0.565  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.563   0.164   0.513  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.314   0.826   0.923  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.849   0.509   0.051  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.148   1.251  -1.100  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.224   0.970  -1.914  1.00  0.00           C  
HETATM   10  O2  UNL     1       2.518   1.707  -3.054  1.00  0.00           O  
HETATM   11  C9  UNL     1       3.065  -0.097  -1.596  1.00  0.00           C  
HETATM   12  O3  UNL     1       4.153  -0.422  -2.372  1.00  0.00           O  
HETATM   13  C10 UNL     1       5.028  -1.480  -2.131  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.775  -0.844  -0.450  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.691  -0.538   0.346  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.388  -1.325   1.573  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.119  -0.319   2.647  1.00  0.00           C  
HETATM   18  C15 UNL     1       2.330   0.571   2.718  1.00  0.00           C  
HETATM   19  O4  UNL     1       3.528   0.147   2.775  1.00  0.00           O  
HETATM   20  O5  UNL     1       1.936   1.903   2.708  1.00  0.00           O  
HETATM   21  C16 UNL     1       0.543   1.940   2.963  1.00  0.00           C  
HETATM   22  C17 UNL     1       0.017   0.642   2.379  1.00  0.00           C  
HETATM   23  C18 UNL     1      -2.056  -0.920   1.204  1.00  0.00           C  
HETATM   24  C19 UNL     1      -3.229  -1.556   0.839  1.00  0.00           C  
HETATM   25  C20 UNL     1      -3.932  -1.107  -0.238  1.00  0.00           C  
HETATM   26  O6  UNL     1      -5.112  -1.760  -0.593  1.00  0.00           O  
HETATM   27  H1  UNL     1      -5.773   0.187  -3.251  1.00  0.00           H  
HETATM   28  H2  UNL     1      -4.288   0.804  -4.030  1.00  0.00           H  
HETATM   29  H3  UNL     1      -5.307   1.865  -2.958  1.00  0.00           H  
HETATM   30  H4  UNL     1      -1.964   1.448  -1.162  1.00  0.00           H  
HETATM   31  H5  UNL     1      -0.494   1.935   0.785  1.00  0.00           H  
HETATM   32  H6  UNL     1       0.497   2.081  -1.353  1.00  0.00           H  
HETATM   33  H7  UNL     1       1.946   2.475  -3.323  1.00  0.00           H  
HETATM   34  H8  UNL     1       4.538  -2.453  -2.369  1.00  0.00           H  
HETATM   35  H9  UNL     1       5.215  -1.516  -1.018  1.00  0.00           H  
HETATM   36  H10 UNL     1       5.994  -1.400  -2.632  1.00  0.00           H  
HETATM   37  H11 UNL     1       3.383  -1.680  -0.148  1.00  0.00           H  
HETATM   38  H12 UNL     1       0.606  -2.046   1.363  1.00  0.00           H  
HETATM   39  H13 UNL     1       2.296  -1.899   1.905  1.00  0.00           H  
HETATM   40  H14 UNL     1       1.019  -0.776   3.655  1.00  0.00           H  
HETATM   41  H15 UNL     1       0.393   1.893   4.058  1.00  0.00           H  
HETATM   42  H16 UNL     1       0.057   2.822   2.495  1.00  0.00           H  
HETATM   43  H17 UNL     1      -0.889   0.408   2.987  1.00  0.00           H  
HETATM   44  H18 UNL     1      -1.510  -1.271   2.054  1.00  0.00           H  
HETATM   45  H19 UNL     1      -3.583  -2.399   1.404  1.00  0.00           H  
HETATM   46  H20 UNL     1      -5.452  -2.553  -0.069  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5   30
CONECT    5    6   23   23
CONECT    6    7   22   31
CONECT    7    8    8   15
CONECT    8    9   32
CONECT    9   10   11   11
CONECT   10   33
CONECT   11   12   14
CONECT   12   13
CONECT   13   34   35   36
CONECT   14   15   15   37
CONECT   15   16
CONECT   16   17   38   39
CONECT   17   18   22   40
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   41   42
CONECT   22   43
CONECT   23   24   44
CONECT   24   25   25   45
CONECT   25   26
CONECT   26   46
END

HMDB0301742
     RDKit          3D
Conidendrin
 46 49  0  0  0  0  0  0  0  0999 V2000
   -4.8415    0.8184   -3.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1724    0.4040   -2.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4915   -0.0059   -0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2838    0.5999   -0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5634    0.1637    0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3139    0.8257    0.9227 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8492    0.5086    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1479    1.2512   -1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2240    0.9699   -1.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179    1.7068   -3.0542 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0654   -0.0972   -1.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1527   -0.4220   -2.3720 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0276   -1.4803   -2.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7747   -0.8437   -0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6915   -0.5383    0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3879   -1.3248    1.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1187   -0.3194    2.6475 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3301    0.5714    2.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5284    0.1474    2.7749 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356    1.9031    2.7084 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5426    1.9399    2.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173    0.6417    2.3785 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0560   -0.9198    1.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2291   -1.5561    0.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9319   -1.1067   -0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1125   -1.7599   -0.5933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7728    0.1865   -3.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2883    0.8038   -4.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3066    1.8651   -2.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9644    1.4475   -1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4935    1.9353    0.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4973    2.0810   -1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9462    2.4752   -3.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5385   -2.4535   -2.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2149   -1.5162   -1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9936   -1.3998   -2.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3834   -1.6800   -0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059   -2.0461    1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2963   -1.8988    1.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186   -0.7761    3.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3926    1.8926    4.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0571    2.8219    2.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888    0.4078    2.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5103   -1.2714    2.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5829   -2.3992    1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4524   -2.5532   -0.0692 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  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 22  6  1  0
 15  7  1  0
 22 17  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  1
  8 32  1  0
 10 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  1
 21 41  1  0
 21 42  1  0
 22 43  1  1
 23 44  1  0
 24 45  1  0
 26 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
alpha-Conidendrin	MeSH

Chemical Formula

C₂₀H₂₀O₆

Average Molecular Weight

356.3692

Monoisotopic Molecular Weight

356.125988372

IUPAC Name

(3aS,4R,9aR)-6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methoxy-1H,3H,3aH,4H,9H,9aH-naphtho[2,3-c]furan-1-one

Traditional Name

(3aS,4R,9aR)-6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3H,3aH,4H,9H,9aH-naphtho[2,3-c]furan-1-one

CAS Registry Number

518-55-8

SMILES

COC1=CC2=C(C=C1O)[C@H]([C@@H]1COC(=O)[C@@H]1C2)C1=CC=C(O)C(OC)=C1

InChI Identifier

InChI=1S/C20H20O6/c1-24-17-6-10(3-4-15(17)21)19-12-8-16(22)18(25-2)7-11(12)5-13-14(19)9-26-20(13)23/h3-4,6-8,13-14,19,21-22H,5,9H2,1-2H3/t13-,14-,19-/m1/s1

InChI Key

CAYMSCGTKZIVTN-PJIJBLCYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignan lactones. These are lignans that contain a lactone moiety. They include 1-aryltetralin lactones, dibenzylbutyrolactone lignans, and podophyllotoxins, among others.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Lignan lactones

Sub Class

Not Available

Direct Parent

Lignan lactones

Alternative Parents

Substituents

Lignan lactone
1-aryltetralin lignan
Naphthofuran
Methoxyphenol
Tetralin
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Gamma butyrolactone
Benzenoid
Tetrahydrofuran
Lactone
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Ether
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0301742)

Food

Herb and spice

Oilseed crop

Sesame (FooDB: FOOD00170)

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	2.68	ALOGPS
logP	2.74	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	9.59	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.22 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	94.22 m³·mol⁻¹	ChemAxon
Polarizability	36.49 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	183.762	32859911
AllCCS	[M+H-H2O]+	180.702	32859911
AllCCS	[M+Na]+	187.403	32859911
AllCCS	[M+NH4]+	186.591	32859911
AllCCS	[M-H]-	187.687	32859911
AllCCS	[M+Na-2H]-	187.327	32859911
AllCCS	[M+HCOO]-	187.077	32859911
DeepCCS	[M+H]+	189.403	30932474
DeepCCS	[M-H]-	187.008	30932474
DeepCCS	[M-2H]-	220.071	30932474
DeepCCS	[M+Na]+	195.316	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.168 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.36 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1797.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	204.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	152.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	154.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	72.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	537.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	441.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	128.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1014.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	431.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1075.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	310.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	374.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	292.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	227.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	121.2 seconds	40023050

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 - Conidendrin 10V, Positive-QTOF	splash10-0a4i-0019000000-cd3bb8d5a58762e04801	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Conidendrin 20V, Positive-QTOF	splash10-0a4i-3179000000-5d67cc69fe3af5717e34	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Conidendrin 40V, Positive-QTOF	splash10-00os-0492000000-f6c1882495d0e7c92d0e	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Conidendrin 10V, Negative-QTOF	splash10-0a4i-0009000000-adf41a8fd4548aedb025	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Conidendrin 20V, Negative-QTOF	splash10-0bt9-0019000000-0fe76f1003a1996b17eb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Conidendrin 40V, Negative-QTOF	splash10-0a4j-0096000000-6bd31d1773ac0b777c3b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Conidendrin 10V, Positive-QTOF	splash10-0a4i-0009000000-bec38414c6d4e5f8a1b4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Conidendrin 20V, Positive-QTOF	splash10-0a4i-0159000000-412cdc0cf39e4bee70be	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Conidendrin 40V, Positive-QTOF	splash10-03dr-0297000000-4cd8ee90ba05049ca5a3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Conidendrin 10V, Negative-QTOF	splash10-0a4i-0009000000-0a6526e745d11b23421e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Conidendrin 20V, Negative-QTOF	splash10-0a4r-0109000000-9c44c451d41e69179b99	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Conidendrin 40V, Negative-QTOF	splash10-0a7s-0089000000-14eaa4a8fc33e6c2b5e4	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

FDB000331

KNApSAcK ID

Not Available

Chemspider ID

65417

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72506

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 Conidendrin (HMDB0301742)

MOL for HMDB0301742 (Conidendrin)

3D MOL for HMDB0301742 (Conidendrin)

3D SDF for HMDB0301742 (Conidendrin)

3D-SDF for HMDB0301742 (Conidendrin)

PDB for HMDB0301742 (Conidendrin)

3D PDB for HMDB0301742 (Conidendrin)

SMILES for HMDB0301742 (Conidendrin)

INCHI for HMDB0301742 (Conidendrin)

Structure for HMDB0301742 (Conidendrin)

3D Structure for HMDB0301742 (Conidendrin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra