Hmdb loader

Showing metabocard for Otobanone (HMDB0030618)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:37:59 UTC
Update Date2022-03-07 02:52:37 UTC
HMDB IDHMDB0030618
Secondary Accession Numbers
  • HMDB30618
Metabolite Identification
Common NameOtobanone
DescriptionOtobanone, also known as 1-oxo-otobain, belongs to the class of organic compounds known as aryltetralin lignans. These are lignans with a structure based on the 1-phenyltetralin skeleton. Based on a literature review very few articles have been published on Otobanone.
Structure
Data?1563862013
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030618 (Otobanone)


  Mrv0541 05061305232D          

 25 29  0  0  0  0            999 V2000
    4.0061    1.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861    2.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5323    1.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677    4.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1424    0.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431    4.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7916    0.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0289   -1.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913    2.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5715    2.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9615    2.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3569    1.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7023    3.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5770   -0.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531    3.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4016   -0.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7469    2.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3123    2.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5269    3.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877    2.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9169    4.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3467   -0.9398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2519    3.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6809   -0.8981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9551    2.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
 10  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11 10  1  0  0  0  0
 12  3  1  0  0  0  0
 12  7  2  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 16 14  2  0  0  0  0
 17 10  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  2  0  0  0  0
 18 17  1  0  0  0  0
 19 11  1  0  0  0  0
 19 13  1  0  0  0  0
 20 15  2  0  0  0  0
 20 18  1  0  0  0  0
 21 19  2  0  0  0  0
 22  8  1  0  0  0  0
 22 14  1  0  0  0  0
 23  9  1  0  0  0  0
 23 15  1  0  0  0  0
 24  8  1  0  0  0  0
 24 16  1  0  0  0  0
 25  9  1  0  0  0  0
 25 20  1  0  0  0  0
M  END
Download

3D MOL for HMDB0030618 (Otobanone)

HMDB0030618
     RDKit          3D
Otobanone
 43 47  0  0  0  0  0  0  0  0999 V2000
   -2.6356   -3.0278   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3766   -2.2957   -0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8258   -1.2972   -1.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1406   -1.6373   -2.6514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9262    0.1170   -1.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8136    0.9558   -1.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8909    2.2865   -1.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0681    2.7148   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1873    1.8950    0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1084    0.5480   -0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1833   -0.3503    0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269   -0.1918    0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6928   -0.9381   -0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876   -0.8028   -1.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8785    0.0968   -0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4191    0.8294    0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150    0.6881    0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4964    1.6381    0.6349 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6882    1.0907    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2125    0.4171   -1.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787   -1.7778    0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3054   -2.1032    1.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5476    2.6768    1.1961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3403    3.8219    1.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9402    3.9885    0.1420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2388   -2.4100    0.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -4.0340    0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2507   -3.1842   -0.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8210   -3.0866   -1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4230    0.5421   -2.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5797    2.9452   -1.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1431    0.0100    1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648   -1.6584   -1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3340   -1.4021   -2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8086    1.2984    1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1802    0.3993    0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685    1.8956   -0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3734   -2.3857    0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1663   -1.4515    2.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202   -3.1729    1.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5759   -1.9001    2.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7518    4.7084    1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1076    3.5436    2.1653 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 11 21  1  0
 21 22  1  0
  9 23  1  0
 23 24  1  0
 24 25  1  0
 21  2  1  0
 10  5  1  0
 17 12  1  0
 25  8  1  0
 20 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  6 30  1  0
  7 31  1  0
 11 32  1  0
 13 33  1  0
 14 34  1  0
 17 35  1  0
 19 36  1  0
 19 37  1  0
 21 38  1  0
 22 39  1  0
 22 40  1  0
 22 41  1  0
 24 42  1  0
 24 43  1  0
M  END
Download

3D SDF for HMDB0030618 (Otobanone)


  Mrv0541 05061305232D          

 25 29  0  0  0  0            999 V2000
    4.0061    1.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861    2.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5323    1.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677    4.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1424    0.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431    4.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7916    0.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0289   -1.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913    2.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5715    2.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9615    2.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3569    1.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7023    3.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5770   -0.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531    3.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4016   -0.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7469    2.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3123    2.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5269    3.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877    2.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9169    4.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3467   -0.9398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2519    3.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6809   -0.8981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9551    2.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
 10  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11 10  1  0  0  0  0
 12  3  1  0  0  0  0
 12  7  2  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 16 14  2  0  0  0  0
 17 10  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  2  0  0  0  0
 18 17  1  0  0  0  0
 19 11  1  0  0  0  0
 19 13  1  0  0  0  0
 20 15  2  0  0  0  0
 20 18  1  0  0  0  0
 21 19  2  0  0  0  0
 22  8  1  0  0  0  0
 22 14  1  0  0  0  0
 23  9  1  0  0  0  0
 23 15  1  0  0  0  0
 24  8  1  0  0  0  0
 24 16  1  0  0  0  0
 25  9  1  0  0  0  0
 25 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030618

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C(C)C(=O)C2=C(C1C1=CC3=C(OCO3)C=C1)C1=C(OCO1)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O5/c1-10-11(2)19(21)13-4-6-15-20(25-9-23-15)18(13)17(10)12-3-5-14-16(7-12)24-8-22-14/h3-7,10-11,17H,8-9H2,1-2H3

> <INCHI_KEY>
ZTOORMQTJNUZOQ-UHFFFAOYSA-N

> <FORMULA>
C20H18O5

> <MOLECULAR_WEIGHT>
338.3539

> <EXACT_MASS>
338.115423686

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.09855209358307

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-(2H-1,3-benzodioxol-5-yl)-7,8-dimethyl-2H,6H,7H,8H,9H-naphtho[1,2-d][1,3]dioxol-6-one

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
3.7784200473333334

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.177163465799058

> <JCHEM_PKA_STRONGEST_BASIC>
-4.4484564568259675

> <JCHEM_POLAR_SURFACE_AREA>
53.99000000000001

> <JCHEM_REFRACTIVITY>
89.62719999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-(2H-1,3-benzodioxol-5-yl)-7,8-dimethyl-2H,7H,8H,9H-naphtho[1,2-d][1,3]dioxol-6-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0030618 (Otobanone)

HMDB0030618
     RDKit          3D
Otobanone
 43 47  0  0  0  0  0  0  0  0999 V2000
   -2.6356   -3.0278   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3766   -2.2957   -0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8258   -1.2972   -1.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1406   -1.6373   -2.6514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9262    0.1170   -1.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8136    0.9558   -1.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8909    2.2865   -1.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0681    2.7148   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1873    1.8950    0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1084    0.5480   -0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1833   -0.3503    0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269   -0.1918    0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6928   -0.9381   -0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876   -0.8028   -1.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8785    0.0968   -0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4191    0.8294    0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150    0.6881    0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4964    1.6381    0.6349 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6882    1.0907    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2125    0.4171   -1.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787   -1.7778    0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3054   -2.1032    1.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5476    2.6768    1.1961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3403    3.8219    1.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9402    3.9885    0.1420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2388   -2.4100    0.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -4.0340    0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2507   -3.1842   -0.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8210   -3.0866   -1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4230    0.5421   -2.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5797    2.9452   -1.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1431    0.0100    1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648   -1.6584   -1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3340   -1.4021   -2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8086    1.2984    1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1802    0.3993    0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685    1.8956   -0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3734   -2.3857    0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1663   -1.4515    2.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202   -3.1729    1.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5759   -1.9001    2.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7518    4.7084    1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1076    3.5436    2.1653 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 11 21  1  0
 21 22  1  0
  9 23  1  0
 23 24  1  0
 24 25  1  0
 21  2  1  0
 10  5  1  0
 17 12  1  0
 25  8  1  0
 20 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  6 30  1  0
  7 31  1  0
 11 32  1  0
 13 33  1  0
 14 34  1  0
 17 35  1  0
 19 36  1  0
 19 37  1  0
 21 38  1  0
 22 39  1  0
 22 40  1  0
 22 41  1  0
 24 42  1  0
 24 43  1  0
M  END
Download

PDB for HMDB0030618 (Otobanone)

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       7.478   2.535   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.934   5.249   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.860   2.391   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.233   7.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.132   1.034   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.694   7.723   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.211   1.130   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.787  -2.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.357   4.463   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.667   3.844   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.395   5.201   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.400   2.439   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.044   6.462   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.944  -0.276   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.966   6.366   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.483  -0.227   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.128   3.796   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.316   5.105   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.584   6.510   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.777   5.057   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.312   7.867   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.514  -1.754   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.470   5.999   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.004  -1.676   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.783   3.881   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   11                                                            
CONECT    3    5   12                                                       
CONECT    4    6   13                                                       
CONECT    5    3   14                                                       
CONECT    6    4   15                                                       
CONECT    7   12   16                                                       
CONECT    8   22   24                                                       
CONECT    9   23   25                                                       
CONECT   10    1   11   17                                                  
CONECT   11    2   10   19                                                  
CONECT   12    3    7   17                                                  
CONECT   13    4   18   19                                                  
CONECT   14    5   16   22                                                  
CONECT   15    6   20   23                                                  
CONECT   16    7   14   24                                                  
CONECT   17   10   12   18                                                  
CONECT   18   13   17   20                                                  
CONECT   19   11   13   21                                                  
CONECT   20   15   18   25                                                  
CONECT   21   19                                                            
CONECT   22    8   14                                                       
CONECT   23    9   15                                                       
CONECT   24    8   16                                                       
CONECT   25    9   20                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   58    0
END
Download

3D PDB for HMDB0030618 (Otobanone)

COMPND    HMDB0030618
HETATM    1  C1  UNL     1      -2.636  -3.028  -0.006  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.377  -2.296  -0.495  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.826  -1.297  -1.469  1.00  0.00           C  
HETATM    4  O1  UNL     1      -2.141  -1.637  -2.651  1.00  0.00           O  
HETATM    5  C4  UNL     1      -1.926   0.117  -1.114  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.814   0.956  -1.786  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.891   2.287  -1.432  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.068   2.715  -0.413  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.187   1.895   0.257  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.108   0.548  -0.100  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.183  -0.350   0.590  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.227  -0.192   0.105  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.693  -0.938  -0.960  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.988  -0.803  -1.417  1.00  0.00           C  
HETATM   15  C14 UNL     1       3.878   0.097  -0.819  1.00  0.00           C  
HETATM   16  C15 UNL     1       3.419   0.829   0.227  1.00  0.00           C  
HETATM   17  C16 UNL     1       2.115   0.688   0.682  1.00  0.00           C  
HETATM   18  O2  UNL     1       4.496   1.638   0.635  1.00  0.00           O  
HETATM   19  C17 UNL     1       5.688   1.091   0.053  1.00  0.00           C  
HETATM   20  O3  UNL     1       5.212   0.417  -1.085  1.00  0.00           O  
HETATM   21  C18 UNL     1      -0.579  -1.778   0.633  1.00  0.00           C  
HETATM   22  C19 UNL     1      -1.305  -2.103   1.946  1.00  0.00           C  
HETATM   23  O4  UNL     1      -0.548   2.677   1.196  1.00  0.00           O  
HETATM   24  C20 UNL     1      -1.340   3.822   1.421  1.00  0.00           C  
HETATM   25  O5  UNL     1      -1.940   3.988   0.142  1.00  0.00           O  
HETATM   26  H1  UNL     1      -3.239  -2.410   0.659  1.00  0.00           H  
HETATM   27  H2  UNL     1      -2.400  -4.034   0.362  1.00  0.00           H  
HETATM   28  H3  UNL     1      -3.251  -3.184  -0.941  1.00  0.00           H  
HETATM   29  H4  UNL     1      -0.821  -3.087  -1.083  1.00  0.00           H  
HETATM   30  H5  UNL     1      -3.423   0.542  -2.572  1.00  0.00           H  
HETATM   31  H6  UNL     1      -3.580   2.945  -1.950  1.00  0.00           H  
HETATM   32  H7  UNL     1      -0.143   0.010   1.663  1.00  0.00           H  
HETATM   33  H8  UNL     1       1.065  -1.658  -1.479  1.00  0.00           H  
HETATM   34  H9  UNL     1       3.334  -1.402  -2.258  1.00  0.00           H  
HETATM   35  H10 UNL     1       1.809   1.298   1.517  1.00  0.00           H  
HETATM   36  H11 UNL     1       6.180   0.399   0.774  1.00  0.00           H  
HETATM   37  H12 UNL     1       6.369   1.896  -0.296  1.00  0.00           H  
HETATM   38  H13 UNL     1       0.373  -2.386   0.694  1.00  0.00           H  
HETATM   39  H14 UNL     1      -2.166  -1.451   2.112  1.00  0.00           H  
HETATM   40  H15 UNL     1      -1.520  -3.173   1.989  1.00  0.00           H  
HETATM   41  H16 UNL     1      -0.576  -1.900   2.783  1.00  0.00           H  
HETATM   42  H17 UNL     1      -0.752   4.708   1.720  1.00  0.00           H  
HETATM   43  H18 UNL     1      -2.108   3.544   2.165  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   21   29
CONECT    3    4    4    5
CONECT    5    6    6   10
CONECT    6    7   30
CONECT    7    8    8   31
CONECT    8    9   25
CONECT    9   10   10   23
CONECT   10   11
CONECT   11   12   21   32
CONECT   12   13   13   17
CONECT   13   14   33
CONECT   14   15   15   34
CONECT   15   16   20
CONECT   16   17   17   18
CONECT   17   35
CONECT   18   19
CONECT   19   20   36   37
CONECT   21   22   38
CONECT   22   39   40   41
CONECT   23   24
CONECT   24   25   42   43
END
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SMILES for HMDB0030618 (Otobanone)

CC1C(C)C(=O)C2=C(C1C1=CC3=C(OCO3)C=C1)C1=C(OCO1)C=C2
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INCHI for HMDB0030618 (Otobanone)

InChI=1S/C20H18O5/c1-10-11(2)19(21)13-4-6-15-20(25-9-23-15)18(13)17(10)12-3-5-14-16(7-12)24-8-22-14/h3-7,10-11,17H,8-9H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-oxo-OtobainHMDB
7-OxootobainHMDB
OtobanoneMeSH
Chemical FormulaC20H18O5
Average Molecular Weight338.3539
Monoisotopic Molecular Weight338.115423686
IUPAC Name9-(2H-1,3-benzodioxol-5-yl)-7,8-dimethyl-2H,6H,7H,8H,9H-naphtho[1,2-d][1,3]dioxol-6-one
Traditional Name9-(2H-1,3-benzodioxol-5-yl)-7,8-dimethyl-2H,7H,8H,9H-naphtho[1,2-d][1,3]dioxol-6-one
CAS Registry Number34426-79-4
SMILES
CC1C(C)C(=O)C2=C(C1C1=CC3=C(OCO3)C=C1)C1=C(OCO1)C=C2
InChI Identifier
InChI=1S/C20H18O5/c1-10-11(2)19(21)13-4-6-15-20(25-9-23-15)18(13)17(10)12-3-5-14-16(7-12)24-8-22-14/h3-7,10-11,17H,8-9H2,1-2H3
InChI KeyZTOORMQTJNUZOQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryltetralin lignans. These are lignans with a structure based on the 1-phenyltetralin skeleton.
KingdomOrganic compounds
Super ClassLignans, neolignans and related compounds
ClassAryltetralin lignans
Sub ClassNot Available
Direct ParentAryltetralin lignans
Alternative Parents
Substituents
  • 1-aryltetralin lignan
  • Tetralin
  • Benzodioxole
  • Aryl alkyl ketone
  • Aryl ketone
  • Benzenoid
  • Ketone
  • Oxacycle
  • Organoheterocyclic compound
  • Acetal
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point175 - 176 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.74 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.011 g/LALOGPS
logP3.39ALOGPS
logP3.78ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)17.18ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area53.99 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity89.63 m³·mol⁻¹ChemAxon
Polarizability35.1 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+181.37431661259
DarkChem[M-H]-179.17631661259
DeepCCS[M+H]+184.62230932474
DeepCCS[M-H]-182.26430932474
DeepCCS[M-2H]-216.51530932474
DeepCCS[M+Na]+191.75430932474
AllCCS[M+H]+178.332859911
AllCCS[M+H-H2O]+175.032859911
AllCCS[M+NH4]+181.332859911
AllCCS[M+Na]+182.232859911
AllCCS[M-H]-185.332859911
AllCCS[M+Na-2H]-184.532859911
AllCCS[M+HCOO]-183.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
OtobanoneCC1C(C)C(=O)C2=C(C1C1=CC3=C(OCO3)C=C1)C1=C(OCO1)C=C24118.3Standard polar33892256
OtobanoneCC1C(C)C(=O)C2=C(C1C1=CC3=C(OCO3)C=C1)C1=C(OCO1)C=C22765.9Standard non polar33892256
OtobanoneCC1C(C)C(=O)C2=C(C1C1=CC3=C(OCO3)C=C1)C1=C(OCO1)C=C22760.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Otobanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-08fr-0459000000-7dd4fa75478b11716f792017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Otobanone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Otobanone 10V, Positive-QTOFsplash10-000i-0009000000-ee6e2b7099e94b1c96332016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Otobanone 20V, Positive-QTOFsplash10-0a5i-3459000000-742bcf8ae8b0de623a3f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Otobanone 40V, Positive-QTOFsplash10-0f7c-4981000000-02cce7d6df50f44ff2752016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Otobanone 10V, Negative-QTOFsplash10-000i-0009000000-0e168d505d3c434e04ab2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Otobanone 20V, Negative-QTOFsplash10-000i-0029000000-08e5f069f55e4c4223302016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Otobanone 40V, Negative-QTOFsplash10-0avi-3297000000-810d941b41f92c2759f92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Otobanone 10V, Negative-QTOFsplash10-000i-0009000000-fba49930c01349472a4d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Otobanone 20V, Negative-QTOFsplash10-000i-0009000000-55db36296be9577a03a12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Otobanone 40V, Negative-QTOFsplash10-05fr-0169000000-cd0f95ea0bcaec447c912021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Otobanone 10V, Positive-QTOFsplash10-000i-0019000000-2449fa8879cdce2f85d62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Otobanone 20V, Positive-QTOFsplash10-000i-0009000000-f30ca6ccbc7fd5bea2942021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Otobanone 40V, Positive-QTOFsplash10-05g3-0479000000-eb2c8dc0daaa18b71bd42021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB002516
KNApSAcK IDC00057357
Chemspider ID35013242
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14462032
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1821461
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .