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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 18:34:24 UTC

Update Date

2021-09-23 18:34:24 UTC

HMDB ID

HMDB0302542

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Obacunone 17-O-beta-D-glucoside

Description

Obacunone 17-o-beta-d-glucoside is a member of the class of compounds known as limonoids. Limonoids are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17. Obacunone 17-o-beta-d-glucoside is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Obacunone 17-o-beta-d-glucoside can be found in lemon, mandarin orange (clementine, tangerine), and sweet orange, which makes obacunone 17-o-beta-d-glucoside a potential biomarker for the consumption of these food products.

Structure

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

  Mrv0541 02241223362D          

 45 50  0  0  0  0            999 V2000
   -2.1484   -1.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4334   -2.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7198   -1.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049   -2.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418    2.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7101    1.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3770    2.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 39 44  1  0  0  0  0
 40 41  1  0  0  0  0
M  END

HMDB0302542
     RDKit          3D
Obacunone 17-O-beta-D-glucoside
 87 92  0  0  0  0  0  0  0  0999 V2000
    6.5774    1.3216    0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7241    0.1669    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 02241223362D          

 45 50  0  0  0  0            999 V2000
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    1.4237   -0.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0865   -0.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1484   -0.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7932   -0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7035   -0.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1475   -1.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976   -1.9868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9726   -1.1879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159   -1.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7198   -0.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4334   -0.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4334    0.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7198    0.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049    0.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1507   -2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7932   -2.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1484   -2.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049   -0.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7101   -0.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4970   -1.6293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1387   -0.8319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5127    0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8358    0.1168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6622    0.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1531    0.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8327    1.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0173    1.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9798   -0.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4876   -1.3915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9726    0.5760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3291    2.0913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6969    2.2962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5076    1.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 21  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 25  1  0  0  0  0
 10 45  1  0  0  0  0
 11 12  1  0  0  0  0
 12 31  1  0  0  0  0
 12 33  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 17 18  1  0  0  0  0
 18 28  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 30  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
 34 35  1  0  0  0  0
 34 39  1  0  0  0  0
 34 45  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 40  1  0  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 38 43  1  0  0  0  0
 39 44  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302542

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(CCC2C3(C)C=CC(=O)OC(C)(C)C3CC(=O)C2(C)C11OC1C(O)=O)C(OC1OC(CO)C(O)C(O)C1O)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H42O13/c1-28(2)18-12-19(34)31(5)17(29(18,3)9-7-20(35)44-28)6-10-30(4,32(31)25(45-32)26(39)40)24(15-8-11-41-14-15)43-27-23(38)22(37)21(36)16(13-33)42-27/h7-9,11,14,16-18,21-25,27,33,36-38H,6,10,12-13H2,1-5H3,(H,39,40)

> <INCHI_KEY>
MXZVBPOYCKIXHN-UHFFFAOYSA-N

> <FORMULA>
C32H42O13

> <MOLECULAR_WEIGHT>
634.6681

> <EXACT_MASS>
634.26254143

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
63.56916935451009

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxo-5,5a,6,7,7a,9,10,11,11a,11b-decahydro-3H-spiro[naphtho[2,1-c]oxepine-8,2'-oxirane]-3'-carboxylic acid

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.447012384999997

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.21004926997149

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.037665576137446

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083688337913

> <JCHEM_POLAR_SURFACE_AREA>
205.71999999999997

> <JCHEM_REFRACTIVITY>
152.0919

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxo-6,10,11,11a-tetrahydro-5aH-spiro[naphtho[2,1-c]oxepine-8,2'-oxirane]-3'-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302542
     RDKit          3D
Obacunone 17-O-beta-D-glucoside
 87 92  0  0  0  0  0  0  0  0999 V2000
    6.5774    1.3216    0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7241    0.1669    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5378   -1.0700    0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6339    0.3786   -1.4216 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8797   -0.4547   -2.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9876   -0.2734   -3.4782 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9644   -1.5322   -1.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3966   -1.6737   -0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4606   -0.8822    0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0750   -1.8577    1.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4037    0.2644    0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.3949   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6180    1.8426    0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6478    2.9598    1.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5360    0.8184    0.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9261    1.3805    2.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1288   -0.4808    1.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726   -1.6282    1.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2417   -1.5771   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3702   -0.2371   -0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4015   -0.3527   -1.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8222   -0.2267   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5781    0.8804   -0.3946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8393    0.4695   -0.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7725    0.8454    0.2009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9091    0.1079    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7165   -1.2352    0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4208   -1.0152    2.1269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5229   -0.0175   -1.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8922   -1.3820   -1.4321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7112    0.3880   -2.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4457   -0.7233   -3.2353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3844    1.0610   -2.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6068    0.9908   -3.2109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0694   -0.4553    1.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2451   -1.5926    2.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4892   -1.1733    3.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4573    0.1339    3.5312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2082    0.5856    2.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4533    0.9398   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1484    1.5810   -1.3021 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2297    2.3265   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7875    2.9182   -1.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1750    2.4510   -2.4792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263    4.0993   -1.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5011    2.2145   -0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2262    1.6431    1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6468    1.0524    0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9513   -1.2278    1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984   -1.9797   -0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4716   -0.8992   -0.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7246   -2.2868   -2.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8053   -2.5732   -0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4204   -2.7912    1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2897   -2.1823    2.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8272   -1.3501    2.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4748    0.6627    1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750    2.2108   -0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3838    1.1209   -1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2012    2.1707    2.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5919    0.5585    2.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    1.8484    2.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3655   -0.4654    2.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7148   -2.6024    1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5790   -1.7139    2.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6452   -2.2340    0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6129   -2.1171   -0.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1275   -1.4149   -2.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4141   -0.2337   -2.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3842    0.2556   -2.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3978   -1.1227   -0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9032   -0.6346   -0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6654    0.6374    0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7041   -1.7800    0.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9948   -1.8872    0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1430   -1.8538    2.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5239    0.4975   -1.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1106   -1.9346   -1.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3150    1.0703   -3.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5929   -1.1583   -3.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6428    2.1317   -1.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1365    1.3151   -3.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2235   -2.6207    1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6659   -1.8611    4.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1344    1.6640    2.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5860    3.0737    0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9527    4.8292   -0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
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 17 18  1  0
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 17  9  1  0
 33 24  1  0
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 42 40  1  0
  1 46  1  0
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  3 49  1  0
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 45 87  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.010  -3.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.676  -3.860   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.344  -3.090   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.009  -3.860   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.078   3.973   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.326   3.067   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.570   3.973   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.096   5.439   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.556   5.439   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.326   1.530   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.658   0.757   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.658  -0.783   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.895  -0.015   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.010  -1.553   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.214  -0.590   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.913  -1.004   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.742  -2.217   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -6.716  -3.709   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -9.282  -2.217   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.030  -2.579   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.344  -1.553   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.676  -0.783   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.676   0.757   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.344   1.530   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.009   0.757   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.009   2.297   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.881  -5.439   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.214  -4.053   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.010  -5.013   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.009  -0.783   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.326  -1.553   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.928  -3.041   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       3.992  -1.553   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.690   1.643   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.293   0.218   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.836   0.036   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.752   1.265   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.154   2.679   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.632   2.869   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.429  -1.368   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.510  -2.597   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       9.282   1.075   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       8.081   3.904   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       5.034   4.286   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       2.814   1.928   0.000  0.00  0.00           O+0
CONECT    1    2   14   28                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   21                                                  
CONECT    4    3                                                            
CONECT    5    6    9                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    5    8                                                       
CONECT   10    6   25   45                                                  
CONECT   11   12                                                            
CONECT   12   11   31   33                                                  
CONECT   13   14                                                            
CONECT   14    1   13   15   22                                             
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   19   18                                                  
CONECT   18   17   28                                                       
CONECT   19   17                                                            
CONECT   20   21                                                            
CONECT   21    3   20   22   30                                             
CONECT   22   14   21   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   10   24   26   30                                             
CONECT   26   25                                                            
CONECT   27   28                                                            
CONECT   28    1   18   27   29                                             
CONECT   29   28                                                            
CONECT   30   21   25   31   32                                             
CONECT   31   12   30   32                                                  
CONECT   32   30   31                                                       
CONECT   33   12                                                            
CONECT   34   35   39   45                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   40                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39   43                                                  
CONECT   39   34   38   44                                                  
CONECT   40   36   41                                                       
CONECT   41   40                                                            
CONECT   42   37                                                            
CONECT   43   38                                                            
CONECT   44   39                                                            
CONECT   45   10   34                                                       
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

COMPND    HMDB0302542
HETATM    1  C1  UNL     1       6.577   1.322   0.514  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.724   0.167   0.005  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.538  -1.070   0.170  1.00  0.00           C  
HETATM    4  O1  UNL     1       5.634   0.379  -1.422  1.00  0.00           O  
HETATM    5  C4  UNL     1       4.880  -0.455  -2.241  1.00  0.00           C  
HETATM    6  O2  UNL     1       4.988  -0.273  -3.478  1.00  0.00           O  
HETATM    7  C5  UNL     1       3.964  -1.532  -1.819  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.397  -1.674  -0.616  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.461  -0.882   0.624  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.075  -1.858   1.666  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.404   0.264   0.562  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.705   1.395  -0.206  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.618   1.843   0.661  1.00  0.00           C  
HETATM   14  O3  UNL     1       2.648   2.960   1.085  1.00  0.00           O  
HETATM   15  C12 UNL     1       1.536   0.818   0.945  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.926   1.381   2.230  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.129  -0.481   1.204  1.00  0.00           C  
HETATM   18  C15 UNL     1       1.173  -1.628   1.088  1.00  0.00           C  
HETATM   19  C16 UNL     1       0.242  -1.577  -0.025  1.00  0.00           C  
HETATM   20  C17 UNL     1      -0.370  -0.237  -0.423  1.00  0.00           C  
HETATM   21  C18 UNL     1      -0.401  -0.353  -1.976  1.00  0.00           C  
HETATM   22  C19 UNL     1      -1.822  -0.227  -0.054  1.00  0.00           C  
HETATM   23  O4  UNL     1      -2.578   0.880  -0.395  1.00  0.00           O  
HETATM   24  C20 UNL     1      -3.839   0.470  -0.837  1.00  0.00           C  
HETATM   25  O5  UNL     1      -4.772   0.845   0.201  1.00  0.00           O  
HETATM   26  C21 UNL     1      -5.909   0.108   0.108  1.00  0.00           C  
HETATM   27  C22 UNL     1      -5.716  -1.235   0.785  1.00  0.00           C  
HETATM   28  O6  UNL     1      -5.421  -1.015   2.127  1.00  0.00           O  
HETATM   29  C23 UNL     1      -6.523  -0.018  -1.238  1.00  0.00           C  
HETATM   30  O7  UNL     1      -6.892  -1.382  -1.432  1.00  0.00           O  
HETATM   31  C24 UNL     1      -5.711   0.388  -2.400  1.00  0.00           C  
HETATM   32  O8  UNL     1      -5.446  -0.723  -3.235  1.00  0.00           O  
HETATM   33  C25 UNL     1      -4.384   1.061  -2.058  1.00  0.00           C  
HETATM   34  O9  UNL     1      -3.607   0.991  -3.211  1.00  0.00           O  
HETATM   35  C26 UNL     1      -2.069  -0.455   1.442  1.00  0.00           C  
HETATM   36  C27 UNL     1      -2.245  -1.593   2.157  1.00  0.00           C  
HETATM   37  C28 UNL     1      -2.489  -1.173   3.482  1.00  0.00           C  
HETATM   38  O10 UNL     1      -2.457   0.134   3.531  1.00  0.00           O  
HETATM   39  C29 UNL     1      -2.208   0.586   2.322  1.00  0.00           C  
HETATM   40  C30 UNL     1       0.453   0.940  -0.118  1.00  0.00           C  
HETATM   41  O11 UNL     1       1.148   1.581  -1.302  1.00  0.00           O  
HETATM   42  C31 UNL     1       0.230   2.327  -0.556  1.00  0.00           C  
HETATM   43  C32 UNL     1      -0.788   2.918  -1.394  1.00  0.00           C  
HETATM   44  O12 UNL     1      -1.175   2.451  -2.479  1.00  0.00           O  
HETATM   45  O13 UNL     1      -1.426   4.099  -1.023  1.00  0.00           O  
HETATM   46  H1  UNL     1       6.501   2.214  -0.130  1.00  0.00           H  
HETATM   47  H2  UNL     1       6.226   1.643   1.520  1.00  0.00           H  
HETATM   48  H3  UNL     1       7.647   1.052   0.580  1.00  0.00           H  
HETATM   49  H4  UNL     1       6.951  -1.228   1.187  1.00  0.00           H  
HETATM   50  H5  UNL     1       6.098  -1.980  -0.281  1.00  0.00           H  
HETATM   51  H6  UNL     1       7.472  -0.899  -0.456  1.00  0.00           H  
HETATM   52  H7  UNL     1       3.725  -2.287  -2.560  1.00  0.00           H  
HETATM   53  H8  UNL     1       2.805  -2.573  -0.592  1.00  0.00           H  
HETATM   54  H9  UNL     1       4.420  -2.791   1.208  1.00  0.00           H  
HETATM   55  H10 UNL     1       3.290  -2.182   2.410  1.00  0.00           H  
HETATM   56  H11 UNL     1       4.827  -1.350   2.292  1.00  0.00           H  
HETATM   57  H12 UNL     1       4.475   0.663   1.620  1.00  0.00           H  
HETATM   58  H13 UNL     1       4.475   2.211  -0.355  1.00  0.00           H  
HETATM   59  H14 UNL     1       3.384   1.121  -1.200  1.00  0.00           H  
HETATM   60  H15 UNL     1       0.201   2.171   2.051  1.00  0.00           H  
HETATM   61  H16 UNL     1       0.592   0.559   2.898  1.00  0.00           H  
HETATM   62  H17 UNL     1       1.764   1.848   2.827  1.00  0.00           H  
HETATM   63  H18 UNL     1       2.365  -0.465   2.336  1.00  0.00           H  
HETATM   64  H19 UNL     1       1.715  -2.602   1.058  1.00  0.00           H  
HETATM   65  H20 UNL     1       0.579  -1.714   2.048  1.00  0.00           H  
HETATM   66  H21 UNL     1      -0.645  -2.234   0.232  1.00  0.00           H  
HETATM   67  H22 UNL     1       0.613  -2.117  -0.959  1.00  0.00           H  
HETATM   68  H23 UNL     1      -0.128  -1.415  -2.277  1.00  0.00           H  
HETATM   69  H24 UNL     1      -1.414  -0.234  -2.367  1.00  0.00           H  
HETATM   70  H25 UNL     1       0.384   0.256  -2.427  1.00  0.00           H  
HETATM   71  H26 UNL     1      -2.398  -1.123  -0.449  1.00  0.00           H  
HETATM   72  H27 UNL     1      -3.903  -0.635  -0.841  1.00  0.00           H  
HETATM   73  H28 UNL     1      -6.665   0.637   0.780  1.00  0.00           H  
HETATM   74  H29 UNL     1      -6.704  -1.780   0.793  1.00  0.00           H  
HETATM   75  H30 UNL     1      -4.995  -1.887   0.299  1.00  0.00           H  
HETATM   76  H31 UNL     1      -5.143  -1.854   2.579  1.00  0.00           H  
HETATM   77  H32 UNL     1      -7.524   0.497  -1.230  1.00  0.00           H  
HETATM   78  H33 UNL     1      -6.111  -1.935  -1.628  1.00  0.00           H  
HETATM   79  H34 UNL     1      -6.315   1.070  -3.056  1.00  0.00           H  
HETATM   80  H35 UNL     1      -4.593  -1.158  -3.018  1.00  0.00           H  
HETATM   81  H36 UNL     1      -4.643   2.132  -1.847  1.00  0.00           H  
HETATM   82  H37 UNL     1      -4.136   1.315  -3.966  1.00  0.00           H  
HETATM   83  H38 UNL     1      -2.223  -2.621   1.823  1.00  0.00           H  
HETATM   84  H39 UNL     1      -2.666  -1.861   4.286  1.00  0.00           H  
HETATM   85  H40 UNL     1      -2.134   1.664   2.111  1.00  0.00           H  
HETATM   86  H41 UNL     1       0.586   3.074   0.234  1.00  0.00           H  
HETATM   87  H42 UNL     1      -0.953   4.829  -0.507  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3    4   11
CONECT    3   49   50   51
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8    8   52
CONECT    8    9   53
CONECT    9   10   11   17
CONECT   10   54   55   56
CONECT   11   12   57
CONECT   12   13   58   59
CONECT   13   14   14   15
CONECT   15   16   17   40
CONECT   16   60   61   62
CONECT   17   18   63
CONECT   18   19   64   65
CONECT   19   20   66   67
CONECT   20   21   22   40
CONECT   21   68   69   70
CONECT   22   23   35   71
CONECT   23   24
CONECT   24   25   33   72
CONECT   25   26
CONECT   26   27   29   73
CONECT   27   28   74   75
CONECT   28   76
CONECT   29   30   31   77
CONECT   30   78
CONECT   31   32   33   79
CONECT   32   80
CONECT   33   34   81
CONECT   34   82
CONECT   35   36   39   39
CONECT   36   37   37   83
CONECT   37   38   84
CONECT   38   39
CONECT   39   85
CONECT   40   41   42
CONECT   41   42
CONECT   42   43   86
CONECT   43   44   44   45
CONECT   45   87
END

HMDB0302542
     RDKit          3D
Obacunone 17-O-beta-D-glucoside
 87 92  0  0  0  0  0  0  0  0999 V2000
    6.5774    1.3216    0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7241    0.1669    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5378   -1.0700    0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6339    0.3786   -1.4216 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8797   -0.4547   -2.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9876   -0.2734   -3.4782 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9644   -1.5322   -1.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3966   -1.6737   -0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4606   -0.8822    0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0750   -1.8577    1.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4037    0.2644    0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.3949   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6180    1.8426    0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6478    2.9598    1.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5360    0.8184    0.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9261    1.3805    2.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1288   -0.4808    1.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726   -1.6282    1.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2417   -1.5771   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3702   -0.2371   -0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4015   -0.3527   -1.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8222   -0.2267   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5781    0.8804   -0.3946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8393    0.4695   -0.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7725    0.8454    0.2009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9091    0.1079    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7165   -1.2352    0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4208   -1.0152    2.1269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5229   -0.0175   -1.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8922   -1.3820   -1.4321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7112    0.3880   -2.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4457   -0.7233   -3.2353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3844    1.0610   -2.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6068    0.9908   -3.2109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0694   -0.4553    1.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2451   -1.5926    2.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4892   -1.1733    3.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4573    0.1339    3.5312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2082    0.5856    2.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4533    0.9398   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1484    1.5810   -1.3021 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2297    2.3265   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7875    2.9182   -1.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1750    2.4510   -2.4792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263    4.0993   -1.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4204   -2.7912    1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2012    2.1707    2.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5919    0.5585    2.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    1.8484    2.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3655   -0.4654    2.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7148   -2.6024    1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5790   -1.7139    2.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6452   -2.2340    0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6129   -2.1171   -0.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4141   -0.2337   -2.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3842    0.2556   -2.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3978   -1.1227   -0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9032   -0.6346   -0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6654    0.6374    0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7041   -1.7800    0.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9948   -1.8872    0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1430   -1.8538    2.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5239    0.4975   -1.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1106   -1.9346   -1.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3150    1.0703   -3.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5929   -1.1583   -3.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6428    2.1317   -1.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1365    1.3151   -3.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2235   -2.6207    1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6659   -1.8611    4.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1344    1.6640    2.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5860    3.0737    0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9527    4.8292   -0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
9-[(Furan-3-yl)({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxo-5,5a,6,7,7a,9,10,11,11a,11b-decahydro-3H-spiro[naphtho[2,1-c]oxepine-8,2'-oxirane]-3'-carboxylate	Generator
Obacunone 17-O-b-D-glucoside	Generator
Obacunone 17-O-β-D-glucoside	Generator

Chemical Formula

C₃₂H₄₂O₁₃

Average Molecular Weight

634.6681

Monoisotopic Molecular Weight

634.26254143

IUPAC Name

9-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxo-5,5a,6,7,7a,9,10,11,11a,11b-decahydro-3H-spiro[naphtho[2,1-c]oxepine-8,2'-oxirane]-3'-carboxylic acid

Traditional Name

9-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxo-6,10,11,11a-tetrahydro-5aH-spiro[naphtho[2,1-c]oxepine-8,2'-oxirane]-3'-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1(CCC2C3(C)C=CC(=O)OC(C)(C)C3CC(=O)C2(C)C11OC1C(O)=O)C(OC1OC(CO)C(O)C(O)C1O)C1=COC=C1

InChI Identifier

InChI=1S/C32H42O13/c1-28(2)18-12-19(34)31(5)17(29(18,3)9-7-20(35)44-28)6-10-30(4,32(31)25(45-32)26(39)40)24(15-8-11-41-14-15)43-27-23(38)22(37)21(36)16(13-33)42-27/h7-9,11,14,16-18,21-25,27,33,36-38H,6,10,12-13H2,1-5H3,(H,39,40)

InChI Key

MXZVBPOYCKIXHN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Limonoids

Alternative Parents

Substituents

Limonoid skeleton
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Oxirane carboxylic acid
Oxirane carboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Furan
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Ketone
Lactone
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Acetal
Oxirane
Ether
Carbonyl group
Primary alcohol
Organic oxygen compound
Organic oxide
Organooxygen compound
Alcohol
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302542)

Food

Fruit

Citrus

Lemon (FooDB: FOOD00054)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.62	ALOGPS
logP	1.45	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	4.04	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	205.72 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	152.09 m³·mol⁻¹	ChemAxon
Polarizability	63.57 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	238.225	32859911
AllCCS	[M+H-H2O]+	237.254	32859911
AllCCS	[M+Na]+	239.333	32859911
AllCCS	[M+NH4]+	239.091	32859911
AllCCS	[M-H]-	234.504	32859911
AllCCS	[M+Na-2H]-	237.552	32859911
AllCCS	[M+HCOO]-	241.026	32859911
DeepCCS	[M-2H]-	265.859	30932474
DeepCCS	[M+Na]+	240.202	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Obacunone 17-O-beta-D-glucoside 10V, Positive-QTOF	splash10-0avr-0000936000-c341f0e1647121212ac1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Obacunone 17-O-beta-D-glucoside 20V, Positive-QTOF	splash10-0ab9-0200900000-35187d7d4af20d4e090a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Obacunone 17-O-beta-D-glucoside 40V, Positive-QTOF	splash10-0571-3622900000-1d227fb4f1a2b04ba115	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Obacunone 17-O-beta-D-glucoside 10V, Negative-QTOF	splash10-001r-1202798000-68b23b7a04a158897d4e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Obacunone 17-O-beta-D-glucoside 20V, Negative-QTOF	splash10-0100-3100912000-d787e66de5c66d690500	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Obacunone 17-O-beta-D-glucoside 40V, Negative-QTOF	splash10-004i-5002900000-15d83e8cd557cbfe6868	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Obacunone 17-O-beta-D-glucoside 10V, Positive-QTOF	splash10-00ri-0000509000-e45c19160ceb49b236c0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Obacunone 17-O-beta-D-glucoside 20V, Positive-QTOF	splash10-03y0-0100196000-a670653c8fffe258c2fb	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Obacunone 17-O-beta-D-glucoside 40V, Positive-QTOF	splash10-03el-4700981000-5e4fece3e8af40a37a47	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Obacunone 17-O-beta-D-glucoside 10V, Negative-QTOF	splash10-0540-0000049000-85cc40c8266b9c025983	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Obacunone 17-O-beta-D-glucoside 20V, Negative-QTOF	splash10-053r-4000097000-6ab360c8e41936d83f01	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Obacunone 17-O-beta-D-glucoside 40V, Negative-QTOF	splash10-054n-9001500000-d4f995bac2c22dc9dfbe	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB005061

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14313526

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Obacunone 17-O-beta-D-glucoside (HMDB0302542)

MOL for HMDB0302542 (Obacunone 17-O-beta-D-glucoside)

3D MOL for HMDB0302542 (Obacunone 17-O-beta-D-glucoside)

3D SDF for HMDB0302542 (Obacunone 17-O-beta-D-glucoside)

3D-SDF for HMDB0302542 (Obacunone 17-O-beta-D-glucoside)

PDB for HMDB0302542 (Obacunone 17-O-beta-D-glucoside)

3D PDB for HMDB0302542 (Obacunone 17-O-beta-D-glucoside)

SMILES for HMDB0302542 (Obacunone 17-O-beta-D-glucoside)

INCHI for HMDB0302542 (Obacunone 17-O-beta-D-glucoside)

Structure for HMDB0302542 (Obacunone 17-O-beta-D-glucoside)

3D Structure for HMDB0302542 (Obacunone 17-O-beta-D-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra