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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:50:22 UTC

Update Date

2022-03-07 02:55:24 UTC

HMDB ID

HMDB0037587

Secondary Accession Numbers

HMDB37587

Metabolite Identification

Common Name

Gancaonin U

Description

Gancaonin U belongs to the class of organic compounds known as hydrophenanthrenes. These are a phenanthrene derivative where at least one ring CC bond is substituted by hydrogenation. Gancaonin U has been detected, but not quantified in, herbs and spices. This could make gancaonin u a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Gancaonin U.

Structure

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


  Mrv0541 05061309522D          

 28 30  0  0  0  0            999 V2000
   -2.1730    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  5  2  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14  6  2  0  0  0  0
 15  7  1  0  0  0  0
 15 11  2  0  0  0  0
 16 10  1  0  0  0  0
 17  8  1  0  0  0  0
 17 16  2  0  0  0  0
 18  9  1  0  0  0  0
 19 12  2  0  0  0  0
 19 15  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 21 20  2  0  0  0  0
 22 16  1  0  0  0  0
 22 19  1  0  0  0  0
 23 17  1  0  0  0  0
 23 18  2  0  0  0  0
 24 18  1  0  0  0  0
 24 22  2  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27 23  1  0  0  0  0
 28 24  1  0  0  0  0
M  END

HMDB0037587
     RDKit          3D
Gancaonin U
 56 58  0  0  0  0  0  0  0  0999 V2000
    5.2845   -2.2627    1.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5379   -1.8326    0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3339   -1.0544   -0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2818   -2.1683    0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299   -1.8265   -0.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1958   -1.1168   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1499   -1.7737    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1722   -3.1510    0.2224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0044   -1.1302    0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1254   -1.9024    1.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9390   -2.5674    0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2327   -2.3807   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0066   -1.4534    0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9876   -3.1007   -1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0501    0.2362    0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280    0.9463   -0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504    0.2696   -0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2132    0.9164   -1.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0336    2.4174   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9947    3.1134   -0.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8598    4.4984   -1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8328    5.1875   -1.7085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1943    5.1761   -0.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    6.5601   -0.5514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1401    4.4809    0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0371    3.1067    0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9826    2.3692    1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2632    1.0112    0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5836   -2.7635    2.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6766   -1.2946    2.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1496   -2.8734    1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3238   -1.5794   -0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8717   -0.9123   -1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6301   -0.0568   -0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7944   -2.7648    0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8831   -1.2832   -1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0379   -2.7943   -1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9033   -3.7639   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7133   -1.3917    1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5998   -2.7327    1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4276   -3.2581   -0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7260   -1.5026    1.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0905   -1.7638    0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9507   -0.4096    0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0996   -2.3677   -2.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3774   -3.9530   -1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9764   -3.4222   -0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0684    0.6117   -1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8400    2.7046   -1.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8673    6.1538   -1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3326    7.0776   -1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9904    4.9549    0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5346    2.2466    2.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9192    2.9631    1.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7761    1.1618   -0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9586    0.4447    1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  9 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 17  6  1  0
 26 19  1  0
 28 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  8 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 13 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 14 47  1  0
 18 48  1  0
 20 49  1  0
 22 50  1  0
 24 51  1  0
 25 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  0
 28 56  1  0
M  END


  Mrv0541 05061309522D          

 28 30  0  0  0  0            999 V2000
   -2.1730    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  5  2  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14  6  2  0  0  0  0
 15  7  1  0  0  0  0
 15 11  2  0  0  0  0
 16 10  1  0  0  0  0
 17  8  1  0  0  0  0
 17 16  2  0  0  0  0
 18  9  1  0  0  0  0
 19 12  2  0  0  0  0
 19 15  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 21 20  2  0  0  0  0
 22 16  1  0  0  0  0
 22 19  1  0  0  0  0
 23 17  1  0  0  0  0
 23 18  2  0  0  0  0
 24 18  1  0  0  0  0
 24 22  2  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27 23  1  0  0  0  0
 28 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037587

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=C(O)C(CC=C(C)C)=C2CCC3=CC(O)=C(O)C=C3C2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H28O4/c1-13(2)5-8-17-16-10-7-15-11-20(25)21(26)12-19(15)22(16)24(28)18(23(17)27)9-6-14(3)4/h5-6,11-12,25-28H,7-10H2,1-4H3

> <INCHI_KEY>
YJJXCOSDPIJFJR-UHFFFAOYSA-N

> <FORMULA>
C24H28O4

> <MOLECULAR_WEIGHT>
380.4767

> <EXACT_MASS>
380.198759384

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
44.10537168708589

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,8-bis(3-methylbut-2-en-1-yl)-9,10-dihydrophenanthrene-2,3,5,7-tetrol

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
6.426460765999999

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.450443406057998

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.746824843551005

> <JCHEM_PKA_STRONGEST_BASIC>
-5.760543185924136

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
115.88359999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,8-bis(3-methylbut-2-en-1-yl)-9,10-dihydrophenanthrene-2,3,5,7-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037587
     RDKit          3D
Gancaonin U
 56 58  0  0  0  0  0  0  0  0999 V2000
    5.2845   -2.2627    1.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5379   -1.8326    0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3339   -1.0544   -0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2818   -2.1683    0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299   -1.8265   -0.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1958   -1.1168   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1499   -1.7737    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1722   -3.1510    0.2224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0044   -1.1302    0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1254   -1.9024    1.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9390   -2.5674    0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2327   -2.3807   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0066   -1.4534    0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9876   -3.1007   -1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0501    0.2362    0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280    0.9463   -0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504    0.2696   -0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2132    0.9164   -1.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0336    2.4174   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9947    3.1134   -0.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8598    4.4984   -1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8328    5.1875   -1.7085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1943    5.1761   -0.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    6.5601   -0.5514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1401    4.4809    0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0371    3.1067    0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9826    2.3692    1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2632    1.0112    0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5836   -2.7635    2.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6766   -1.2946    2.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1496   -2.8734    1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3238   -1.5794   -0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8717   -0.9123   -1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6301   -0.0568   -0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7944   -2.7648    0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8831   -1.2832   -1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0379   -2.7943   -1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9033   -3.7639   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7133   -1.3917    1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5998   -2.7327    1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4276   -3.2581   -0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7260   -1.5026    1.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0905   -1.7638    0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9507   -0.4096    0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0996   -2.3677   -2.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3774   -3.9530   -1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9764   -3.4222   -0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0684    0.6117   -1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8400    2.7046   -1.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8673    6.1538   -1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3326    7.0776   -1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9904    4.9549    0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5346    2.2466    2.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9192    2.9631    1.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7761    1.1618   -0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9586    0.4447    1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  9 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 17  6  1  0
 26 19  1  0
 28 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  8 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 13 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 14 47  1  0
 18 48  1  0
 20 49  1  0
 22 50  1  0
 24 51  1  0
 25 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  0
 28 56  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      -4.056   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.746   6.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.056  -3.231   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.746  -4.565   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.746   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.206   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.206  -1.897   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.516   4.771   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.516  -3.231   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.034   0.770   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       7.494  -1.897   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.874  -1.897   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   13                                                            
CONECT    3   14                                                            
CONECT    4   14                                                            
CONECT    5    8   13                                                       
CONECT    6    9   14                                                       
CONECT    7   10   15                                                       
CONECT    8    5   17                                                       
CONECT    9    6   18                                                       
CONECT   10    7   16                                                       
CONECT   11   15   20                                                       
CONECT   12   19   21                                                       
CONECT   13    1    2    5                                                  
CONECT   14    3    4    6                                                  
CONECT   15    7   11   19                                                  
CONECT   16   10   17   22                                                  
CONECT   17    8   16   23                                                  
CONECT   18    9   23   24                                                  
CONECT   19   12   15   22                                                  
CONECT   20   11   21   25                                                  
CONECT   21   12   20   26                                                  
CONECT   22   16   19   24                                                  
CONECT   23   17   18   27                                                  
CONECT   24   18   22   28                                                  
CONECT   25   20                                                            
CONECT   26   21                                                            
CONECT   27   23                                                            
CONECT   28   24                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0037587
HETATM    1  C1  UNL     1       5.284  -2.263   1.603  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.538  -1.833   0.361  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.334  -1.054  -0.608  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.282  -2.168   0.202  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.430  -1.826  -0.940  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.196  -1.117  -0.468  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.150  -1.774   0.078  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.172  -3.151   0.222  1.00  0.00           O  
HETATM    9  C8  UNL     1      -1.004  -1.130   0.526  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.125  -1.902   1.096  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.939  -2.567   0.070  1.00  0.00           C  
HETATM   12  C11 UNL     1      -4.233  -2.381  -0.093  1.00  0.00           C  
HETATM   13  C12 UNL     1      -5.007  -1.453   0.775  1.00  0.00           C  
HETATM   14  C13 UNL     1      -4.988  -3.101  -1.188  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.050   0.236   0.393  1.00  0.00           C  
HETATM   16  C15 UNL     1       0.028   0.946  -0.170  1.00  0.00           C  
HETATM   17  C16 UNL     1       1.150   0.270  -0.602  1.00  0.00           C  
HETATM   18  O2  UNL     1       2.213   0.916  -1.149  1.00  0.00           O  
HETATM   19  C17 UNL     1       0.034   2.417  -0.192  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.995   3.113  -0.889  1.00  0.00           C  
HETATM   21  C19 UNL     1       0.860   4.498  -1.005  1.00  0.00           C  
HETATM   22  O3  UNL     1       1.833   5.188  -1.709  1.00  0.00           O  
HETATM   23  C20 UNL     1      -0.194   5.176  -0.449  1.00  0.00           C  
HETATM   24  O4  UNL     1      -0.357   6.560  -0.551  1.00  0.00           O  
HETATM   25  C21 UNL     1      -1.140   4.481   0.240  1.00  0.00           C  
HETATM   26  C22 UNL     1      -1.037   3.107   0.378  1.00  0.00           C  
HETATM   27  C23 UNL     1      -1.983   2.369   1.230  1.00  0.00           C  
HETATM   28  C24 UNL     1      -2.263   1.011   0.718  1.00  0.00           C  
HETATM   29  H1  UNL     1       4.584  -2.764   2.267  1.00  0.00           H  
HETATM   30  H2  UNL     1       5.677  -1.295   2.030  1.00  0.00           H  
HETATM   31  H3  UNL     1       6.150  -2.873   1.351  1.00  0.00           H  
HETATM   32  H4  UNL     1       6.324  -1.579  -0.792  1.00  0.00           H  
HETATM   33  H5  UNL     1       4.872  -0.912  -1.592  1.00  0.00           H  
HETATM   34  H6  UNL     1       5.630  -0.057  -0.223  1.00  0.00           H  
HETATM   35  H7  UNL     1       2.794  -2.765   0.993  1.00  0.00           H  
HETATM   36  H8  UNL     1       2.883  -1.283  -1.757  1.00  0.00           H  
HETATM   37  H9  UNL     1       2.038  -2.794  -1.399  1.00  0.00           H  
HETATM   38  H10 UNL     1       0.903  -3.764  -0.042  1.00  0.00           H  
HETATM   39  H11 UNL     1      -2.713  -1.392   1.867  1.00  0.00           H  
HETATM   40  H12 UNL     1      -1.600  -2.733   1.704  1.00  0.00           H  
HETATM   41  H13 UNL     1      -2.428  -3.258  -0.594  1.00  0.00           H  
HETATM   42  H14 UNL     1      -4.726  -1.503   1.832  1.00  0.00           H  
HETATM   43  H15 UNL     1      -6.090  -1.764   0.729  1.00  0.00           H  
HETATM   44  H16 UNL     1      -4.951  -0.410   0.396  1.00  0.00           H  
HETATM   45  H17 UNL     1      -5.100  -2.368  -2.010  1.00  0.00           H  
HETATM   46  H18 UNL     1      -4.377  -3.953  -1.494  1.00  0.00           H  
HETATM   47  H19 UNL     1      -5.976  -3.422  -0.837  1.00  0.00           H  
HETATM   48  H20 UNL     1       3.068   0.612  -1.493  1.00  0.00           H  
HETATM   49  H21 UNL     1       1.840   2.705  -1.366  1.00  0.00           H  
HETATM   50  H22 UNL     1       1.867   6.154  -1.870  1.00  0.00           H  
HETATM   51  H23 UNL     1       0.333   7.078  -1.057  1.00  0.00           H  
HETATM   52  H24 UNL     1      -1.990   4.955   0.699  1.00  0.00           H  
HETATM   53  H25 UNL     1      -1.535   2.247   2.271  1.00  0.00           H  
HETATM   54  H26 UNL     1      -2.919   2.963   1.415  1.00  0.00           H  
HETATM   55  H27 UNL     1      -2.776   1.162  -0.293  1.00  0.00           H  
HETATM   56  H28 UNL     1      -2.959   0.445   1.386  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    4    4
CONECT    3   32   33   34
CONECT    4    5   35
CONECT    5    6   36   37
CONECT    6    7    7   17
CONECT    7    8    9
CONECT    8   38
CONECT    9   10   15   15
CONECT   10   11   39   40
CONECT   11   12   12   41
CONECT   12   13   14
CONECT   13   42   43   44
CONECT   14   45   46   47
CONECT   15   16   28
CONECT   16   17   17   19
CONECT   17   18
CONECT   18   48
CONECT   19   20   20   26
CONECT   20   21   49
CONECT   21   22   23   23
CONECT   22   50
CONECT   23   24   25
CONECT   24   51
CONECT   25   26   26   52
CONECT   26   27
CONECT   27   28   53   54
CONECT   28   55   56
END

HMDB0037587
     RDKit          3D
Gancaonin U
 56 58  0  0  0  0  0  0  0  0999 V2000
    5.2845   -2.2627    1.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5379   -1.8326    0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3339   -1.0544   -0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2818   -2.1683    0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299   -1.8265   -0.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1958   -1.1168   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1499   -1.7737    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1722   -3.1510    0.2224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0044   -1.1302    0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1254   -1.9024    1.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9390   -2.5674    0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2327   -2.3807   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0066   -1.4534    0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9876   -3.1007   -1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0501    0.2362    0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280    0.9463   -0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504    0.2696   -0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2132    0.9164   -1.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0336    2.4174   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9947    3.1134   -0.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8598    4.4984   -1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8328    5.1875   -1.7085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1943    5.1761   -0.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    6.5601   -0.5514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1401    4.4809    0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0371    3.1067    0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9826    2.3692    1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2632    1.0112    0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5836   -2.7635    2.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6766   -1.2946    2.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1496   -2.8734    1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3238   -1.5794   -0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8717   -0.9123   -1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6301   -0.0568   -0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7944   -2.7648    0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8831   -1.2832   -1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0379   -2.7943   -1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9033   -3.7639   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7133   -1.3917    1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5998   -2.7327    1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4276   -3.2581   -0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7260   -1.5026    1.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0905   -1.7638    0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9507   -0.4096    0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0996   -2.3677   -2.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3774   -3.9530   -1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9764   -3.4222   -0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0684    0.6117   -1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8400    2.7046   -1.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8673    6.1538   -1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3326    7.0776   -1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9904    4.9549    0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5346    2.2466    2.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9192    2.9631    1.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7761    1.1618   -0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9586    0.4447    1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  9 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 17  6  1  0
 26 19  1  0
 28 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  8 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 13 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 14 47  1  0
 18 48  1  0
 20 49  1  0
 22 50  1  0
 24 51  1  0
 25 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  0
 28 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,3-Diisopentenyl-2,4,6,7-tetrahydroxy-9,10-dihydrophenanthrene	HMDB

Chemical Formula

C₂₄H₂₈O₄

Average Molecular Weight

380.4767

Monoisotopic Molecular Weight

380.198759384

IUPAC Name

6,8-bis(3-methylbut-2-en-1-yl)-9,10-dihydrophenanthrene-2,3,5,7-tetrol

Traditional Name

6,8-bis(3-methylbut-2-en-1-yl)-9,10-dihydrophenanthrene-2,3,5,7-tetrol

CAS Registry Number

134958-56-8

SMILES

CC(C)=CCC1=C(O)C(CC=C(C)C)=C2CCC3=CC(O)=C(O)C=C3C2=C1O

InChI Identifier

InChI=1S/C24H28O4/c1-13(2)5-8-17-16-10-7-15-11-20(25)21(26)12-19(15)22(16)24(28)18(23(17)27)9-6-14(3)4/h5-6,11-12,25-28H,7-10H2,1-4H3

InChI Key

YJJXCOSDPIJFJR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrophenanthrenes. These are a phenanthrene derivative where at least one ring CC bond is substituted by hydrogenation.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Hydrophenanthrenes

Direct Parent

Hydrophenanthrenes

Alternative Parents

Substituents

Hydrophenanthrene
1-naphthol
2-naphthol
Naphthalene
1-hydroxy-2-unsubstituted benzenoid
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0037587)

Cellular substructure

Membrane (HMDB: HMDB0037587)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037587)

Source

Exogenous

Food

Food (HMDB: HMDB0037587)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0037587)

Not Available

Nutrient (HMDB: HMDB0037587)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	72 - 74 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.00045 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0054 g/L	ALOGPS
logP	4.21	ALOGPS
logP	6.43	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	8.75	ChemAxon
pKa (Strongest Basic)	-5.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	80.92 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	115.88 m³·mol⁻¹	ChemAxon
Polarizability	44.11 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]+	192.994	31661259
DarkChem	[M-H]-	189.276	31661259
DeepCCS	[M+H]+	193.391	30932474
DeepCCS	[M-H]-	191.033	30932474
DeepCCS	[M-2H]-	225.288	30932474
DeepCCS	[M+Na]+	200.515	30932474
AllCCS	[M+H]+	193.7	32859911
AllCCS	[M+H-H2O]+	191.0	32859911
AllCCS	[M+NH4]+	196.2	32859911
AllCCS	[M+Na]+	196.9	32859911
AllCCS	[M-H]-	197.0	32859911
AllCCS	[M+Na-2H]-	196.6	32859911
AllCCS	[M+HCOO]-	196.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gancaonin U	CC(C)=CCC1=C(O)C(CC=C(C)C)=C2CCC3=CC(O)=C(O)C=C3C2=C1O	5261.5	Standard polar	33892256
Gancaonin U	CC(C)=CCC1=C(O)C(CC=C(C)C)=C2CCC3=CC(O)=C(O)C=C3C2=C1O	3317.3	Standard non polar	33892256
Gancaonin U	CC(C)=CCC1=C(O)C(CC=C(C)C)=C2CCC3=CC(O)=C(O)C=C3C2=C1O	3492.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gancaonin U,1TMS,isomer #1	CC(C)=CCC1=C(O)C2=C(CCC3=CC(O)=C(O)C=C32)C(CC=C(C)C)=C1O[Si](C)(C)C	3292.9	Semi standard non polar	33892256
Gancaonin U,1TMS,isomer #2	CC(C)=CCC1=C(O)C(CC=C(C)C)=C2CCC3=CC(O[Si](C)(C)C)=C(O)C=C3C2=C1O	3303.6	Semi standard non polar	33892256
Gancaonin U,1TMS,isomer #3	CC(C)=CCC1=C(O)C(CC=C(C)C)=C2CCC3=CC(O)=C(O[Si](C)(C)C)C=C3C2=C1O	3286.0	Semi standard non polar	33892256
Gancaonin U,1TMS,isomer #4	CC(C)=CCC1=C(O)C(CC=C(C)C)=C(O[Si](C)(C)C)C2=C1CCC1=CC(O)=C(O)C=C12	3278.8	Semi standard non polar	33892256
Gancaonin U,2TMS,isomer #1	CC(C)=CCC1=C2CCC3=CC(O)=C(O)C=C3C2=C(O[Si](C)(C)C)C(CC=C(C)C)=C1O[Si](C)(C)C	3189.1	Semi standard non polar	33892256
Gancaonin U,2TMS,isomer #2	CC(C)=CCC1=C(O)C2=C(CCC3=CC(O[Si](C)(C)C)=C(O)C=C32)C(CC=C(C)C)=C1O[Si](C)(C)C	3192.5	Semi standard non polar	33892256
Gancaonin U,2TMS,isomer #3	CC(C)=CCC1=C(O)C2=C(CCC3=CC(O)=C(O[Si](C)(C)C)C=C32)C(CC=C(C)C)=C1O[Si](C)(C)C	3187.2	Semi standard non polar	33892256
Gancaonin U,2TMS,isomer #4	CC(C)=CCC1=C(O)C(CC=C(C)C)=C(O[Si](C)(C)C)C2=C1CCC1=CC(O[Si](C)(C)C)=C(O)C=C12	3175.2	Semi standard non polar	33892256
Gancaonin U,2TMS,isomer #5	CC(C)=CCC1=C(O)C(CC=C(C)C)=C2CCC3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3C2=C1O	3224.0	Semi standard non polar	33892256
Gancaonin U,2TMS,isomer #6	CC(C)=CCC1=C(O)C(CC=C(C)C)=C(O[Si](C)(C)C)C2=C1CCC1=CC(O)=C(O[Si](C)(C)C)C=C12	3185.2	Semi standard non polar	33892256
Gancaonin U,3TMS,isomer #1	CC(C)=CCC1=C2CCC3=CC(O)=C(O[Si](C)(C)C)C=C3C2=C(O[Si](C)(C)C)C(CC=C(C)C)=C1O[Si](C)(C)C	3189.3	Semi standard non polar	33892256
Gancaonin U,3TMS,isomer #2	CC(C)=CCC1=C2CCC3=CC(O[Si](C)(C)C)=C(O)C=C3C2=C(O[Si](C)(C)C)C(CC=C(C)C)=C1O[Si](C)(C)C	3179.7	Semi standard non polar	33892256
Gancaonin U,3TMS,isomer #3	CC(C)=CCC1=C(O)C2=C(CCC3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C32)C(CC=C(C)C)=C1O[Si](C)(C)C	3163.2	Semi standard non polar	33892256
Gancaonin U,3TMS,isomer #4	CC(C)=CCC1=C(O)C(CC=C(C)C)=C(O[Si](C)(C)C)C2=C1CCC1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C12	3155.4	Semi standard non polar	33892256
Gancaonin U,4TMS,isomer #1	CC(C)=CCC1=C2CCC3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3C2=C(O[Si](C)(C)C)C(CC=C(C)C)=C1O[Si](C)(C)C	3198.6	Semi standard non polar	33892256
Gancaonin U,1TBDMS,isomer #1	CC(C)=CCC1=C(O)C2=C(CCC3=CC(O)=C(O)C=C32)C(CC=C(C)C)=C1O[Si](C)(C)C(C)(C)C	3543.8	Semi standard non polar	33892256
Gancaonin U,1TBDMS,isomer #2	CC(C)=CCC1=C(O)C(CC=C(C)C)=C2CCC3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C3C2=C1O	3563.7	Semi standard non polar	33892256
Gancaonin U,1TBDMS,isomer #3	CC(C)=CCC1=C(O)C(CC=C(C)C)=C2CCC3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C3C2=C1O	3535.0	Semi standard non polar	33892256
Gancaonin U,1TBDMS,isomer #4	CC(C)=CCC1=C(O)C(CC=C(C)C)=C(O[Si](C)(C)C(C)(C)C)C2=C1CCC1=CC(O)=C(O)C=C12	3524.6	Semi standard non polar	33892256
Gancaonin U,2TBDMS,isomer #1	CC(C)=CCC1=C2CCC3=CC(O)=C(O)C=C3C2=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C1O[Si](C)(C)C(C)(C)C	3661.0	Semi standard non polar	33892256
Gancaonin U,2TBDMS,isomer #2	CC(C)=CCC1=C(O)C2=C(CCC3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C32)C(CC=C(C)C)=C1O[Si](C)(C)C(C)(C)C	3677.1	Semi standard non polar	33892256
Gancaonin U,2TBDMS,isomer #3	CC(C)=CCC1=C(O)C2=C(CCC3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C32)C(CC=C(C)C)=C1O[Si](C)(C)C(C)(C)C	3663.8	Semi standard non polar	33892256
Gancaonin U,2TBDMS,isomer #4	CC(C)=CCC1=C(O)C(CC=C(C)C)=C(O[Si](C)(C)C(C)(C)C)C2=C1CCC1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C12	3649.1	Semi standard non polar	33892256
Gancaonin U,2TBDMS,isomer #5	CC(C)=CCC1=C(O)C(CC=C(C)C)=C2CCC3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C3C2=C1O	3727.2	Semi standard non polar	33892256
Gancaonin U,2TBDMS,isomer #6	CC(C)=CCC1=C(O)C(CC=C(C)C)=C(O[Si](C)(C)C(C)(C)C)C2=C1CCC1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C12	3644.3	Semi standard non polar	33892256
Gancaonin U,3TBDMS,isomer #1	CC(C)=CCC1=C2CCC3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C3C2=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C1O[Si](C)(C)C(C)(C)C	3764.2	Semi standard non polar	33892256
Gancaonin U,3TBDMS,isomer #2	CC(C)=CCC1=C2CCC3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C3C2=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C1O[Si](C)(C)C(C)(C)C	3769.0	Semi standard non polar	33892256
Gancaonin U,3TBDMS,isomer #3	CC(C)=CCC1=C(O)C2=C(CCC3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C32)C(CC=C(C)C)=C1O[Si](C)(C)C(C)(C)C	3810.9	Semi standard non polar	33892256
Gancaonin U,3TBDMS,isomer #4	CC(C)=CCC1=C(O)C(CC=C(C)C)=C(O[Si](C)(C)C(C)(C)C)C2=C1CCC1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C12	3783.6	Semi standard non polar	33892256
Gancaonin U,4TBDMS,isomer #1	CC(C)=CCC1=C2CCC3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C3C2=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C1O[Si](C)(C)C(C)(C)C	3862.6	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 - Gancaonin U GC-MS (Non-derivatized) - 70eV, Positive	splash10-014u-1009000000-e5c56cf293f3a9970904	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gancaonin U GC-MS (4 TMS) - 70eV, Positive	splash10-0udi-1000039000-4aa5df819b7efe363ef9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gancaonin U 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 - Gancaonin U 10V, Positive-QTOF	splash10-001i-0009000000-cee7e5153f9796f70cfd	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin U 20V, Positive-QTOF	splash10-00pr-1129000000-e4ad0e146184796a17c2	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin U 40V, Positive-QTOF	splash10-014i-8497000000-c2bff4ec271e96b80e15	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin U 10V, Negative-QTOF	splash10-004i-0009000000-2c769d2dc6b2f4d2e762	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin U 20V, Negative-QTOF	splash10-004i-0009000000-f7cac49d6ed9e2b12429	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin U 40V, Negative-QTOF	splash10-08fu-1069000000-b319e6c4d77ef2394f78	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin U 10V, Positive-QTOF	splash10-0059-0029000000-d0ddc1881ccf5344d061	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin U 20V, Positive-QTOF	splash10-016r-0098000000-b3478d02a53988d3cf7f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin U 40V, Positive-QTOF	splash10-0api-0092000000-eb3078a90391a66655b0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin U 10V, Negative-QTOF	splash10-004i-0009000000-27af3493aa773bcf1b77	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin U 20V, Negative-QTOF	splash10-004i-0009000000-b1c3b7619d733349d885	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin U 40V, Negative-QTOF	splash10-05mp-1094000000-ffb1a8eee7cf4888e125	2021-09-25	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

FDB016691

KNApSAcK ID

C00015189

Chemspider ID

421879

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

480818

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1862491

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 Gancaonin U (HMDB0037587)

MOL for HMDB0037587 (Gancaonin U)

3D MOL for HMDB0037587 (Gancaonin U)

3D SDF for HMDB0037587 (Gancaonin U)

3D-SDF for HMDB0037587 (Gancaonin U)

PDB for HMDB0037587 (Gancaonin U)

3D PDB for HMDB0037587 (Gancaonin U)

SMILES for HMDB0037587 (Gancaonin U)

INCHI for HMDB0037587 (Gancaonin U)

Structure for HMDB0037587 (Gancaonin U)

3D Structure for HMDB0037587 (Gancaonin U)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra