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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:13:28 UTC

Update Date

2022-03-07 02:55:08 UTC

HMDB ID

HMDB0036982

Secondary Accession Numbers

HMDB36982

Metabolite Identification

Common Name

Atrovirisidone

Description

Atrovirisidone belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). Atrovirisidone is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, atrovirisidone has been detected, but not quantified in, fruits. This could make atrovirisidone a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 05061309292D          

 31 33  0  0  0  0            999 V2000
   -2.3684    1.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9472    2.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8649    5.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718    5.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3617    0.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9753    1.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4438    4.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705    2.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8390    3.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0578    2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859    1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7637    2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2602    4.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8742    1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4178    2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226    2.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4530    2.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4811    1.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6647    2.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6014    1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8109    2.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897    1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9945    1.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503    3.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4790    0.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366    3.5528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034    0.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083    3.8936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5733    0.3355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378    1.3430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253    3.1503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  6  2  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13  7  2  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 16 15  2  0  0  0  0
 17 10  1  0  0  0  0
 18 11  2  0  0  0  0
 19 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 20  2  0  0  0  0
 23 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 19  1  0  0  0  0
 25 14  1  0  0  0  0
 26 17  1  0  0  0  0
 27 20  1  0  0  0  0
 28 24  2  0  0  0  0
 29  5  1  0  0  0  0
 29 22  1  0  0  0  0
 30 18  1  0  0  0  0
 30 23  1  0  0  0  0
 31 21  1  0  0  0  0
 31 24  1  0  0  0  0
M  END

HMDB0036982
     RDKit          3D
Atrovirisidone
 57 59  0  0  0  0  0  0  0  0999 V2000
   -2.0379   -3.3137   -2.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7281   -1.9402   -2.8486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9227   -1.2680   -1.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4494   -1.2182   -2.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0208   -1.8410   -3.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3038   -0.5661   -1.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7773   -0.6129   -1.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2313   -1.9838   -1.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2052   -2.2420   -0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9568   -1.2190    0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -3.6857   -0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.0631   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6482    0.8134    0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0015    2.1780    0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7076    3.2893    1.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0188    3.2510    2.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0911    4.6343    0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6063    0.0206    0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4366   -0.6339   -0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8156   -0.7760   -0.7792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7137   -0.1271    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0306   -0.3105   -0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0558    0.2681    0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3678    0.0703   -0.0510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7990    1.0327    1.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4796    1.2203    1.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1830    1.9830    3.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4584    0.6379    1.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595    0.9629    1.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2256    1.5285    2.8772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276    0.6975    1.2265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0053   -3.4962   -3.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0545   -3.6477   -1.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2740   -3.9095   -3.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468   -2.3264   -3.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2245    0.1390   -0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9626   -0.2877   -2.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6975   -2.7826   -1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0546   -0.2428   -0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350   -1.0413    1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0191   -1.6064    0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565   -4.2353    0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4647   -3.7792    0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7012   -4.2017   -1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0823    0.9496    1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5772    0.2592    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956    2.3217   -0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0585    3.0953    2.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750    4.2439    2.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4802    2.4844    3.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0275    4.9607    0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2022    4.5599   -0.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885    5.3577    0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2434   -0.9112   -1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8610   -0.7190    0.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5948    1.5027    2.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9390    2.3999    3.5355 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
  6 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 15 17  1  0
 12 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 19  3  1  0
 28 21  1  0
 31 18  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  5 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
 10 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 11 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 16 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 17 53  1  0
 22 54  1  0
 24 55  1  0
 25 56  1  0
 27 57  1  0
M  END


  Mrv0541 05061309292D          

 31 33  0  0  0  0            999 V2000
   -2.3684    1.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9472    2.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8649    5.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718    5.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3617    0.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9753    1.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4438    4.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705    2.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8390    3.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0578    2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859    1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7637    2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2602    4.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8742    1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4178    2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226    2.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4530    2.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4811    1.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6647    2.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6014    1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8109    2.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897    1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9945    1.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503    3.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4790    0.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366    3.5528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034    0.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083    3.8936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5733    0.3355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378    1.3430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253    3.1503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  6  2  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13  7  2  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 16 15  2  0  0  0  0
 17 10  1  0  0  0  0
 18 11  2  0  0  0  0
 19 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 20  2  0  0  0  0
 23 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 19  1  0  0  0  0
 25 14  1  0  0  0  0
 26 17  1  0  0  0  0
 27 20  1  0  0  0  0
 28 24  2  0  0  0  0
 29  5  1  0  0  0  0
 29 22  1  0  0  0  0
 30 18  1  0  0  0  0
 30 23  1  0  0  0  0
 31 21  1  0  0  0  0
 31 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036982

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C(CC=C(C)C)=C(CC=C(C)C)C2=C1OC1=CC(O)=CC(O)=C1C(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C24H26O7/c1-12(2)6-8-15-16(9-7-13(3)4)21-23(22(29-5)20(15)27)30-18-11-14(25)10-17(26)19(18)24(28)31-21/h6-7,10-11,25-27H,8-9H2,1-5H3

> <INCHI_KEY>
KGIATYCAIYWYED-UHFFFAOYSA-N

> <FORMULA>
C24H26O7

> <MOLECULAR_WEIGHT>
426.459

> <EXACT_MASS>
426.167853186

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
45.51416981544512

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,12,14-trihydroxy-4-methoxy-6,7-bis(3-methylbut-2-en-1-yl)-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one

> <ALOGPS_LOGP>
4.64

> <JCHEM_LOGP>
6.000489363666668

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.311709157352233

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.160403366952872

> <JCHEM_PKA_STRONGEST_BASIC>
-4.06503660721905

> <JCHEM_POLAR_SURFACE_AREA>
105.45

> <JCHEM_REFRACTIVITY>
118.93519999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,12,14-trihydroxy-4-methoxy-6,7-bis(3-methylbut-2-en-1-yl)-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036982
     RDKit          3D
Atrovirisidone
 57 59  0  0  0  0  0  0  0  0999 V2000
   -2.0379   -3.3137   -2.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7281   -1.9402   -2.8486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9227   -1.2680   -1.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4494   -1.2182   -2.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0208   -1.8410   -3.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3038   -0.5661   -1.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7773   -0.6129   -1.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2313   -1.9838   -1.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2052   -2.2420   -0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9568   -1.2190    0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -3.6857   -0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.0631   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6482    0.8134    0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0015    2.1780    0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7076    3.2893    1.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0188    3.2510    2.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0911    4.6343    0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6063    0.0206    0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4366   -0.6339   -0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8156   -0.7760   -0.7792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7137   -0.1271    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0306   -0.3105   -0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0558    0.2681    0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3678    0.0703   -0.0510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7990    1.0327    1.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4796    1.2203    1.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1830    1.9830    3.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4584    0.6379    1.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595    0.9629    1.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2256    1.5285    2.8772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276    0.6975    1.2265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0053   -3.4962   -3.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0545   -3.6477   -1.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2740   -3.9095   -3.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468   -2.3264   -3.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2245    0.1390   -0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9626   -0.2877   -2.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6975   -2.7826   -1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0546   -0.2428   -0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350   -1.0413    1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0191   -1.6064    0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565   -4.2353    0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4647   -3.7792    0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7012   -4.2017   -1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0823    0.9496    1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5772    0.2592    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956    2.3217   -0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0585    3.0953    2.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750    4.2439    2.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4802    2.4844    3.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0275    4.9607    0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2022    4.5599   -0.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885    5.3577    0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2434   -0.9112   -1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8610   -0.7190    0.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5948    1.5027    2.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9390    2.3999    3.5355 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
  6 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 15 17  1  0
 12 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 19  3  1  0
 28 21  1  0
 31 18  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  5 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
 10 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 11 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 16 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 17 53  1  0
 22 54  1  0
 24 55  1  0
 25 56  1  0
 27 57  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -4.421   2.896   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.635   5.445   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.481  10.228   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.881   9.635   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.409   0.172   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.821   3.490   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.695   7.679   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.692   4.537   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.566   6.632   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.441   4.083   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.627   2.128   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.292   3.943   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.352   9.181   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.099   2.582   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.780   4.083   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.909   5.131   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.312   5.131   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.498   3.175   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.841   4.677   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.123   2.582   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.380   4.677   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.594   2.128   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.723   3.175   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.881   5.881   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.227   1.534   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.655   6.632   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -0.006   1.534   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.549   7.268   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.937   0.626   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.111   2.507   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.341   5.881   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   12                                                            
CONECT    3   13                                                            
CONECT    4   13                                                            
CONECT    5   29                                                            
CONECT    6    8   12                                                       
CONECT    7    9   13                                                       
CONECT    8    6   15                                                       
CONECT    9    7   16                                                       
CONECT   10   14   17                                                       
CONECT   11   14   18                                                       
CONECT   12    1    2    6                                                  
CONECT   13    3    4    7                                                  
CONECT   14   10   11   25                                                  
CONECT   15    8   16   20                                                  
CONECT   16    9   15   21                                                  
CONECT   17   10   19   26                                                  
CONECT   18   11   19   30                                                  
CONECT   19   17   18   24                                                  
CONECT   20   15   22   27                                                  
CONECT   21   16   23   31                                                  
CONECT   22   20   23   29                                                  
CONECT   23   21   22   30                                                  
CONECT   24   19   28   31                                                  
CONECT   25   14                                                            
CONECT   26   17                                                            
CONECT   27   20                                                            
CONECT   28   24                                                            
CONECT   29    5   22                                                       
CONECT   30   18   23                                                       
CONECT   31   21   24                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0036982
HETATM    1  C1  UNL     1      -2.038  -3.314  -2.708  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.728  -1.940  -2.849  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.923  -1.268  -1.922  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.449  -1.218  -2.098  1.00  0.00           C  
HETATM    5  O2  UNL     1       1.021  -1.841  -3.202  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.304  -0.566  -1.213  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.777  -0.613  -1.530  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.231  -1.984  -1.245  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.205  -2.242  -0.423  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.957  -1.219   0.306  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.592  -3.686  -0.198  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.783   0.063  -0.111  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.648   0.813   0.839  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.001   2.178   0.344  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.708   3.289   1.052  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.019   3.251   2.364  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.091   4.634   0.489  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.606   0.021   0.082  1.00  0.00           C  
HETATM   19  C17 UNL     1      -1.437  -0.634  -0.810  1.00  0.00           C  
HETATM   20  O3  UNL     1      -2.816  -0.776  -0.779  1.00  0.00           O  
HETATM   21  C18 UNL     1      -3.714  -0.127   0.053  1.00  0.00           C  
HETATM   22  C19 UNL     1      -5.031  -0.310  -0.348  1.00  0.00           C  
HETATM   23  C20 UNL     1      -6.056   0.268   0.370  1.00  0.00           C  
HETATM   24  O4  UNL     1      -7.368   0.070  -0.051  1.00  0.00           O  
HETATM   25  C21 UNL     1      -5.799   1.033   1.490  1.00  0.00           C  
HETATM   26  C22 UNL     1      -4.480   1.220   1.898  1.00  0.00           C  
HETATM   27  O5  UNL     1      -4.183   1.983   3.020  1.00  0.00           O  
HETATM   28  C23 UNL     1      -3.458   0.638   1.174  1.00  0.00           C  
HETATM   29  C24 UNL     1      -2.160   0.963   1.774  1.00  0.00           C  
HETATM   30  O6  UNL     1      -2.226   1.529   2.877  1.00  0.00           O  
HETATM   31  O7  UNL     1      -0.928   0.697   1.227  1.00  0.00           O  
HETATM   32  H1  UNL     1      -3.005  -3.496  -3.196  1.00  0.00           H  
HETATM   33  H2  UNL     1      -2.054  -3.648  -1.652  1.00  0.00           H  
HETATM   34  H3  UNL     1      -1.274  -3.910  -3.268  1.00  0.00           H  
HETATM   35  H4  UNL     1       0.447  -2.326  -3.872  1.00  0.00           H  
HETATM   36  H5  UNL     1       3.225   0.139  -0.853  1.00  0.00           H  
HETATM   37  H6  UNL     1       2.963  -0.288  -2.563  1.00  0.00           H  
HETATM   38  H7  UNL     1       2.697  -2.783  -1.770  1.00  0.00           H  
HETATM   39  H8  UNL     1       5.055  -0.243  -0.183  1.00  0.00           H  
HETATM   40  H9  UNL     1       4.535  -1.041   1.338  1.00  0.00           H  
HETATM   41  H10 UNL     1       6.019  -1.606   0.430  1.00  0.00           H  
HETATM   42  H11 UNL     1       3.757  -4.235   0.318  1.00  0.00           H  
HETATM   43  H12 UNL     1       5.465  -3.779   0.447  1.00  0.00           H  
HETATM   44  H13 UNL     1       4.701  -4.202  -1.183  1.00  0.00           H  
HETATM   45  H14 UNL     1       1.082   0.950   1.789  1.00  0.00           H  
HETATM   46  H15 UNL     1       2.577   0.259   1.076  1.00  0.00           H  
HETATM   47  H16 UNL     1       2.496   2.322  -0.590  1.00  0.00           H  
HETATM   48  H17 UNL     1      -0.059   3.095   2.207  1.00  0.00           H  
HETATM   49  H18 UNL     1       1.175   4.244   2.866  1.00  0.00           H  
HETATM   50  H19 UNL     1       1.480   2.484   3.034  1.00  0.00           H  
HETATM   51  H20 UNL     1       3.028   4.961   0.948  1.00  0.00           H  
HETATM   52  H21 UNL     1       2.202   4.560  -0.629  1.00  0.00           H  
HETATM   53  H22 UNL     1       1.289   5.358   0.736  1.00  0.00           H  
HETATM   54  H23 UNL     1      -5.243  -0.911  -1.230  1.00  0.00           H  
HETATM   55  H24 UNL     1      -7.861  -0.719   0.313  1.00  0.00           H  
HETATM   56  H25 UNL     1      -6.595   1.503   2.077  1.00  0.00           H  
HETATM   57  H26 UNL     1      -4.939   2.400   3.536  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3
CONECT    3    4    4   19
CONECT    4    5    6
CONECT    5   35
CONECT    6    7   12   12
CONECT    7    8   36   37
CONECT    8    9    9   38
CONECT    9   10   11
CONECT   10   39   40   41
CONECT   11   42   43   44
CONECT   12   13   18
CONECT   13   14   45   46
CONECT   14   15   15   47
CONECT   15   16   17
CONECT   16   48   49   50
CONECT   17   51   52   53
CONECT   18   19   19   31
CONECT   19   20
CONECT   20   21
CONECT   21   22   22   28
CONECT   22   23   54
CONECT   23   24   25   25
CONECT   24   55
CONECT   25   26   56
CONECT   26   27   28   28
CONECT   27   57
CONECT   28   29
CONECT   29   30   30   31
END

HMDB0036982
     RDKit          3D
Atrovirisidone
 57 59  0  0  0  0  0  0  0  0999 V2000
   -2.0379   -3.3137   -2.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7281   -1.9402   -2.8486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9227   -1.2680   -1.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4494   -1.2182   -2.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0208   -1.8410   -3.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3038   -0.5661   -1.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7773   -0.6129   -1.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2313   -1.9838   -1.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2052   -2.2420   -0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9568   -1.2190    0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -3.6857   -0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.0631   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6482    0.8134    0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0015    2.1780    0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7076    3.2893    1.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0188    3.2510    2.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0911    4.6343    0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6063    0.0206    0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4366   -0.6339   -0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8156   -0.7760   -0.7792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7137   -0.1271    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0306   -0.3105   -0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0558    0.2681    0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3678    0.0703   -0.0510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7990    1.0327    1.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4796    1.2203    1.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1830    1.9830    3.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4584    0.6379    1.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595    0.9629    1.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2256    1.5285    2.8772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276    0.6975    1.2265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0053   -3.4962   -3.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0545   -3.6477   -1.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2740   -3.9095   -3.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468   -2.3264   -3.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2245    0.1390   -0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9626   -0.2877   -2.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6975   -2.7826   -1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0546   -0.2428   -0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350   -1.0413    1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0191   -1.6064    0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565   -4.2353    0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4647   -3.7792    0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7012   -4.2017   -1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0823    0.9496    1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5772    0.2592    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956    2.3217   -0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0585    3.0953    2.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750    4.2439    2.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4802    2.4844    3.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0275    4.9607    0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2022    4.5599   -0.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885    5.3577    0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2434   -0.9112   -1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8610   -0.7190    0.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5948    1.5027    2.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9390    2.3999    3.5355 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
  6 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 15 17  1  0
 12 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 19  3  1  0
 28 21  1  0
 31 18  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  5 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
 10 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 11 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 16 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 17 53  1  0
 22 54  1  0
 24 55  1  0
 25 56  1  0
 27 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Atrovirisidone	MeSH

Chemical Formula

C₂₄H₂₆O₇

Average Molecular Weight

426.459

Monoisotopic Molecular Weight

426.167853186

IUPAC Name

5,12,14-trihydroxy-4-methoxy-6,7-bis(3-methylbut-2-en-1-yl)-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one

Traditional Name

5,12,14-trihydroxy-4-methoxy-6,7-bis(3-methylbut-2-en-1-yl)-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one

CAS Registry Number

Not Available

SMILES

COC1=C(O)C(CC=C(C)C)=C(CC=C(C)C)C2=C1OC1=CC(O)=CC(O)=C1C(=O)O2

InChI Identifier

InChI=1S/C24H26O7/c1-12(2)6-8-15-16(9-7-13(3)4)21-23(22(29-5)20(15)27)30-18-11-14(25)10-17(26)19(18)24(28)31-21/h6-7,10-11,25-27H,8-9H2,1-5H3

InChI Key

KGIATYCAIYWYED-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Depsides and depsidones

Sub Class

Not Available

Direct Parent

Depsides and depsidones

Alternative Parents

Substituents

Depsidone
Diaryl ether
Dihydroxybenzoic acid
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
1,4-dioxepine
Alkyl aryl ether
Dioxepine
Benzenoid
Vinylogous acid
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0036982)

Cellular substructure

Membrane (HMDB: HMDB0036982)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036982)

Source

Exogenous

Food

Food (HMDB: HMDB0036982)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0036982)

Not Available

Nutrient (HMDB: HMDB0036982)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	75 - 76 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.015 g/L	ALOGPS
logP	4.64	ALOGPS
logP	6	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	8.16	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	118.94 m³·mol⁻¹	ChemAxon
Polarizability	45.51 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	199.636	31661259
DarkChem	[M-H]-	202.713	31661259
DeepCCS	[M+H]+	197.285	30932474
DeepCCS	[M-H]-	194.927	30932474
DeepCCS	[M-2H]-	228.293	30932474
DeepCCS	[M+Na]+	203.935	30932474
AllCCS	[M+H]+	201.4	32859911
AllCCS	[M+H-H2O]+	199.0	32859911
AllCCS	[M+NH4]+	203.7	32859911
AllCCS	[M+Na]+	204.4	32859911
AllCCS	[M-H]-	201.4	32859911
AllCCS	[M+Na-2H]-	201.0	32859911
AllCCS	[M+HCOO]-	200.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Atrovirisidone	COC1=C(O)C(CC=C(C)C)=C(CC=C(C)C)C2=C1OC1=CC(O)=CC(O)=C1C(=O)O2	5195.0	Standard polar	33892256
Atrovirisidone	COC1=C(O)C(CC=C(C)C)=C(CC=C(C)C)C2=C1OC1=CC(O)=CC(O)=C1C(=O)O2	3191.8	Standard non polar	33892256
Atrovirisidone	COC1=C(O)C(CC=C(C)C)=C(CC=C(C)C)C2=C1OC1=CC(O)=CC(O)=C1C(=O)O2	3416.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Atrovirisidone,1TMS,isomer #1	COC1=C(O[Si](C)(C)C)C(CC=C(C)C)=C(CC=C(C)C)C2=C1OC1=CC(O)=CC(O)=C1C(=O)O2	3229.2	Semi standard non polar	33892256
Atrovirisidone,1TMS,isomer #2	COC1=C(O)C(CC=C(C)C)=C(CC=C(C)C)C2=C1OC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)O2	3277.3	Semi standard non polar	33892256
Atrovirisidone,1TMS,isomer #3	COC1=C(O)C(CC=C(C)C)=C(CC=C(C)C)C2=C1OC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)O2	3278.4	Semi standard non polar	33892256
Atrovirisidone,2TMS,isomer #1	COC1=C(O[Si](C)(C)C)C(CC=C(C)C)=C(CC=C(C)C)C2=C1OC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)O2	3236.0	Semi standard non polar	33892256
Atrovirisidone,2TMS,isomer #2	COC1=C(O[Si](C)(C)C)C(CC=C(C)C)=C(CC=C(C)C)C2=C1OC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)O2	3210.5	Semi standard non polar	33892256
Atrovirisidone,2TMS,isomer #3	COC1=C(O)C(CC=C(C)C)=C(CC=C(C)C)C2=C1OC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)O2	3258.5	Semi standard non polar	33892256
Atrovirisidone,3TMS,isomer #1	COC1=C(O[Si](C)(C)C)C(CC=C(C)C)=C(CC=C(C)C)C2=C1OC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)O2	3260.8	Semi standard non polar	33892256
Atrovirisidone,1TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C(CC=C(C)C)C2=C1OC1=CC(O)=CC(O)=C1C(=O)O2	3448.9	Semi standard non polar	33892256
Atrovirisidone,1TBDMS,isomer #2	COC1=C(O)C(CC=C(C)C)=C(CC=C(C)C)C2=C1OC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C1C(=O)O2	3473.8	Semi standard non polar	33892256
Atrovirisidone,1TBDMS,isomer #3	COC1=C(O)C(CC=C(C)C)=C(CC=C(C)C)C2=C1OC1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)O2	3459.7	Semi standard non polar	33892256
Atrovirisidone,2TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C(CC=C(C)C)C2=C1OC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C1C(=O)O2	3651.0	Semi standard non polar	33892256
Atrovirisidone,2TBDMS,isomer #2	COC1=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C(CC=C(C)C)C2=C1OC1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)O2	3623.1	Semi standard non polar	33892256
Atrovirisidone,2TBDMS,isomer #3	COC1=C(O)C(CC=C(C)C)=C(CC=C(C)C)C2=C1OC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)O2	3686.1	Semi standard non polar	33892256
Atrovirisidone,3TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C(CC=C(C)C)C2=C1OC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)O2	3821.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Atrovirisidone GC-MS (Non-derivatized) - 70eV, Positive	splash10-03ea-1109300000-d5adae936a933a35af57	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Atrovirisidone GC-MS (3 TMS) - 70eV, Positive	splash10-0fb9-1090077000-f50f2c35659dae17c59e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Atrovirisidone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Atrovirisidone 10V, Positive-QTOF	splash10-004i-0016900000-1c90cfb545b990423847	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Atrovirisidone 20V, Positive-QTOF	splash10-05i0-1209200000-1ccae326d5d98cdea456	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Atrovirisidone 40V, Positive-QTOF	splash10-0f79-2910000000-6d2e1d447ab5938604ce	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Atrovirisidone 10V, Negative-QTOF	splash10-004i-0001900000-253a22fc71405ae29646	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Atrovirisidone 20V, Negative-QTOF	splash10-004i-0227900000-65aeec054f71bf0a4729	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Atrovirisidone 40V, Negative-QTOF	splash10-0fb9-3900000000-520267b8efd00cb12f8c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Atrovirisidone 10V, Negative-QTOF	splash10-004i-0000900000-ca34c21fe8eaf0f2b11c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Atrovirisidone 20V, Negative-QTOF	splash10-004i-0006900000-3907423488976b11ecf1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Atrovirisidone 40V, Negative-QTOF	splash10-000l-0019000000-ff4ae74679ca55563ecd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Atrovirisidone 10V, Positive-QTOF	splash10-00fr-0009700000-98d854cf0cc5479d6f95	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Atrovirisidone 20V, Positive-QTOF	splash10-00xr-0009000000-7c4b752ea9f40dd20eaa	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Atrovirisidone 40V, Positive-QTOF	splash10-0zi3-1109000000-6ba32b6f7a7c9424a61e	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015954

KNApSAcK ID

Not Available

Chemspider ID

8517864

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10342405

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Atrovirisidone (HMDB0036982)

MOL for HMDB0036982 (Atrovirisidone)

3D MOL for HMDB0036982 (Atrovirisidone)

3D SDF for HMDB0036982 (Atrovirisidone)

3D-SDF for HMDB0036982 (Atrovirisidone)

PDB for HMDB0036982 (Atrovirisidone)

3D PDB for HMDB0036982 (Atrovirisidone)

SMILES for HMDB0036982 (Atrovirisidone)

INCHI for HMDB0036982 (Atrovirisidone)

Structure for HMDB0036982 (Atrovirisidone)

3D Structure for HMDB0036982 (Atrovirisidone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra