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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:57:11 UTC

Update Date

2022-03-07 02:55:03 UTC

HMDB ID

HMDB0036778

Secondary Accession Numbers

HMDB36778

Metabolite Identification

Common Name

Diosbulbin C

Description

Diosbulbin C belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Diosbulbin C has been detected, but not quantified in, root vegetables. This could make diosbulbin C a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Diosbulbin C.

Structure

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


  Mrv0541 05061309202D          

 26 30  0  0  0  0            999 V2000
    0.8881    2.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4655    3.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2566    3.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0487    1.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8519    2.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168    2.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6874    0.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2212    2.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4436    2.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    2.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5979    0.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011    1.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7635    1.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3122    0.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7741    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9710    0.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0805   -0.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320    1.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0534    0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264    2.9629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7947    0.0644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5202   -0.5817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8209   -0.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236    2.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6837   -0.4465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441    1.1590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  9  2  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 13  9  1  0  0  0  0
 14  7  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 11  1  0  0  0  0
 18  1  1  0  0  0  0
 18  6  1  0  0  0  0
 18 12  1  0  0  0  0
 19  7  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 10  1  0  0  0  0
 21 16  2  0  0  0  0
 22 16  1  0  0  0  0
 23 17  2  0  0  0  0
 24  3  1  0  0  0  0
 24  8  1  0  0  0  0
 25 14  1  0  0  0  0
 25 17  1  0  0  0  0
 26 13  1  0  0  0  0
 26 19  1  0  0  0  0
M  END

HMDB0036778
     RDKit          3D
Diosbulbin C
 48 52  0  0  0  0  0  0  0  0999 V2000
    1.2841   -0.2576   -1.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5739   -0.2237   -0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2569    0.8204    0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4766    0.0736    0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7399    0.5611    0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9246   -0.1449    0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8829    0.6186   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3083    1.7111   -0.6203 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217    1.7222   -0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2847   -1.2738    0.6209 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9730   -1.4675    0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1193   -1.6543    1.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1994   -2.0035    0.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7835   -2.7884   -0.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5989   -2.6290   -0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2718   -3.4004   -1.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7562   -0.6622    0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1613   -0.7595   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1713   -0.6072    1.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9987   -1.5193    1.2686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2410    0.5499    1.7763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3612    0.3625   -1.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6717    1.6357   -0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0824    2.6295   -1.5358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1860    1.4340   -0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8781   -0.0384   -0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2430   -0.7745   -1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5494    0.8149   -1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6626   -0.6156   -2.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5986    1.0831    1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4505    1.7520   -0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5208    0.1476    2.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1257   -1.1038    0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9421    0.4204   -0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2867    2.4825   -0.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0388   -0.7317    2.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5127   -2.5186    2.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8869   -2.5434    1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7429   -0.0155    1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2794   -1.7352   -0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9414    1.2609    1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4519    0.5940   -1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0551    0.0644   -2.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9961    1.9449    0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1528    3.5080   -1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8901    1.7189   -1.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5981    2.0704   -0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620   -0.5125   -1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 13 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 11  2  1  0
 26 17  1  0
 26  2  1  0
  9  5  2  0
 15 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
  9 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 17 39  1  0
 18 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 25 47  1  0
 26 48  1  0
M  END


  Mrv0541 05061309202D          

 26 30  0  0  0  0            999 V2000
    0.8881    2.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4655    3.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2566    3.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0487    1.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8519    2.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168    2.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6874    0.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2212    2.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4436    2.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    2.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5979    0.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011    1.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7635    1.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3122    0.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7741    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9710    0.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0805   -0.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320    1.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0534    0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264    2.9629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7947    0.0644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5202   -0.5817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8209   -0.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236    2.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6837   -0.4465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441    1.1590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  9  2  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 13  9  1  0  0  0  0
 14  7  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 11  1  0  0  0  0
 18  1  1  0  0  0  0
 18  6  1  0  0  0  0
 18 12  1  0  0  0  0
 19  7  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 10  1  0  0  0  0
 21 16  2  0  0  0  0
 22 16  1  0  0  0  0
 23 17  2  0  0  0  0
 24  3  1  0  0  0  0
 24  8  1  0  0  0  0
 25 14  1  0  0  0  0
 25 17  1  0  0  0  0
 26 13  1  0  0  0  0
 26 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036778

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CC(OC11CC(OC1=O)C1C(CC(O)CC21)C(O)=O)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O7/c1-18-6-13(9-2-3-24-8-9)26-19(18)7-14(25-17(19)23)15-11(16(21)22)4-10(20)5-12(15)18/h2-3,8,10-15,20H,4-7H2,1H3,(H,21,22)

> <INCHI_KEY>
UYALWPKCIMKALF-UHFFFAOYSA-N

> <FORMULA>
C19H22O7

> <MOLECULAR_WEIGHT>
362.3738

> <EXACT_MASS>
362.136553058

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.32892363988794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(furan-3-yl)-8-hydroxy-5-methyl-14-oxo-2,13-dioxatetracyclo[10.2.1.0¹,⁵.0⁶,¹¹]pentadecane-10-carboxylic acid

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
0.9422648529999996

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.249404924361162

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.331687112676829

> <JCHEM_PKA_STRONGEST_BASIC>
-2.702466396861263

> <JCHEM_POLAR_SURFACE_AREA>
106.2

> <JCHEM_REFRACTIVITY>
86.54849999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(furan-3-yl)-8-hydroxy-5-methyl-14-oxo-2,13-dioxatetracyclo[10.2.1.0¹,⁵.0⁶,¹¹]pentadecane-10-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036778
     RDKit          3D
Diosbulbin C
 48 52  0  0  0  0  0  0  0  0999 V2000
    1.2841   -0.2576   -1.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5739   -0.2237   -0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2569    0.8204    0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4766    0.0736    0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7399    0.5611    0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9246   -0.1449    0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8829    0.6186   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3083    1.7111   -0.6203 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217    1.7222   -0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2847   -1.2738    0.6209 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9730   -1.4675    0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1193   -1.6543    1.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1994   -2.0035    0.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7835   -2.7884   -0.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5989   -2.6290   -0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2718   -3.4004   -1.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7562   -0.6622    0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1613   -0.7595   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1713   -0.6072    1.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9987   -1.5193    1.2686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2410    0.5499    1.7763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3612    0.3625   -1.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6717    1.6357   -0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0824    2.6295   -1.5358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1860    1.4340   -0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8781   -0.0384   -0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2430   -0.7745   -1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5494    0.8149   -1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6626   -0.6156   -2.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5986    1.0831    1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4505    1.7520   -0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5208    0.1476    2.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1257   -1.1038    0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9421    0.4204   -0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2867    2.4825   -0.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0388   -0.7317    2.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5127   -2.5186    2.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8869   -2.5434    1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7429   -0.0155    1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2794   -1.7352   -0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9414    1.2609    1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4519    0.5940   -1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0551    0.0644   -2.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9961    1.9449    0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1528    3.5080   -1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8901    1.7189   -1.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5981    2.0704   -0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620   -0.5125   -1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 13 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 11  2  1  0
 26 17  1  0
 26  2  1  0
  9  5  2  0
 15 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
  9 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 17 39  1  0
 18 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 25 47  1  0
 26 48  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       1.658   4.406   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.736   6.128   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.212   6.565   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.691   2.867   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.457   4.325   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.031   4.238   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.283   1.027   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.146   4.074   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.695   4.589   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.994   4.241   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.849   1.578   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.615   3.035   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.425   3.717   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.449   0.270   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.312   1.661   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.546   0.204   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.150  -0.040   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.993   3.016   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.100   1.620   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.836   5.531   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       7.083   0.120   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.704  -1.086   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.532  -0.719   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -5.084   5.296   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.276  -0.833   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.389   2.163   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2    3    9                                                       
CONECT    3    2   24                                                       
CONECT    4   10   11                                                       
CONECT    5   10   12                                                       
CONECT    6   13   18                                                       
CONECT    7   14   19                                                       
CONECT    8    9   24                                                       
CONECT    9    2    8   13                                                  
CONECT   10    4    5   20                                                  
CONECT   11    4   15   16                                                  
CONECT   12    5   15   18                                                  
CONECT   13    6    9   26                                                  
CONECT   14    7   15   25                                                  
CONECT   15   11   12   14                                                  
CONECT   16   11   21   22                                                  
CONECT   17   19   23   25                                                  
CONECT   18    1    6   12   19                                             
CONECT   19    7   17   18   26                                             
CONECT   20   10                                                            
CONECT   21   16                                                            
CONECT   22   16                                                            
CONECT   23   17                                                            
CONECT   24    3    8                                                       
CONECT   25   14   17                                                       
CONECT   26   13   19                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   60    0
END

COMPND    HMDB0036778
HETATM    1  C1  UNL     1       1.284  -0.258  -1.725  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.574  -0.224  -0.393  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.257   0.820   0.456  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.477   0.074   0.922  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.740   0.561   0.362  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.925  -0.145   0.453  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.883   0.619  -0.179  1.00  0.00           C  
HETATM    8  O1  UNL     1       5.308   1.711  -0.620  1.00  0.00           O  
HETATM    9  C8  UNL     1       4.022   1.722  -0.319  1.00  0.00           C  
HETATM   10  O2  UNL     1       2.285  -1.274   0.621  1.00  0.00           O  
HETATM   11  C9  UNL     1       0.973  -1.467   0.368  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.119  -1.654   1.624  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.199  -2.003   0.911  1.00  0.00           C  
HETATM   14  O3  UNL     1      -0.784  -2.788  -0.207  1.00  0.00           O  
HETATM   15  C12 UNL     1       0.599  -2.629  -0.412  1.00  0.00           C  
HETATM   16  O4  UNL     1       1.272  -3.400  -1.145  1.00  0.00           O  
HETATM   17  C13 UNL     1      -1.756  -0.662   0.460  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.161  -0.760  -0.053  1.00  0.00           C  
HETATM   19  C15 UNL     1      -4.171  -0.607   1.015  1.00  0.00           C  
HETATM   20  O5  UNL     1      -4.999  -1.519   1.269  1.00  0.00           O  
HETATM   21  O6  UNL     1      -4.241   0.550   1.776  1.00  0.00           O  
HETATM   22  C16 UNL     1      -3.361   0.362  -1.050  1.00  0.00           C  
HETATM   23  C17 UNL     1      -2.672   1.636  -0.634  1.00  0.00           C  
HETATM   24  O7  UNL     1      -3.082   2.629  -1.536  1.00  0.00           O  
HETATM   25  C18 UNL     1      -1.186   1.434  -0.740  1.00  0.00           C  
HETATM   26  C19 UNL     1      -0.878  -0.038  -0.574  1.00  0.00           C  
HETATM   27  H1  UNL     1       2.243  -0.775  -1.594  1.00  0.00           H  
HETATM   28  H2  UNL     1       1.549   0.815  -1.958  1.00  0.00           H  
HETATM   29  H3  UNL     1       0.663  -0.616  -2.545  1.00  0.00           H  
HETATM   30  H4  UNL     1       0.599   1.083   1.332  1.00  0.00           H  
HETATM   31  H5  UNL     1       1.451   1.752  -0.068  1.00  0.00           H  
HETATM   32  H6  UNL     1       2.521   0.148   2.045  1.00  0.00           H  
HETATM   33  H7  UNL     1       5.126  -1.104   0.913  1.00  0.00           H  
HETATM   34  H8  UNL     1       6.942   0.420  -0.327  1.00  0.00           H  
HETATM   35  H9  UNL     1       3.287   2.483  -0.546  1.00  0.00           H  
HETATM   36  H10 UNL     1       0.039  -0.732   2.195  1.00  0.00           H  
HETATM   37  H11 UNL     1       0.513  -2.519   2.163  1.00  0.00           H  
HETATM   38  H12 UNL     1      -1.887  -2.543   1.559  1.00  0.00           H  
HETATM   39  H13 UNL     1      -1.743  -0.016   1.386  1.00  0.00           H  
HETATM   40  H14 UNL     1      -3.279  -1.735  -0.562  1.00  0.00           H  
HETATM   41  H15 UNL     1      -4.941   1.261   1.602  1.00  0.00           H  
HETATM   42  H16 UNL     1      -4.452   0.594  -1.104  1.00  0.00           H  
HETATM   43  H17 UNL     1      -3.055   0.064  -2.057  1.00  0.00           H  
HETATM   44  H18 UNL     1      -2.996   1.945   0.373  1.00  0.00           H  
HETATM   45  H19 UNL     1      -3.153   3.508  -1.106  1.00  0.00           H  
HETATM   46  H20 UNL     1      -0.890   1.719  -1.782  1.00  0.00           H  
HETATM   47  H21 UNL     1      -0.598   2.070  -0.062  1.00  0.00           H  
HETATM   48  H22 UNL     1      -1.162  -0.513  -1.561  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   11   26
CONECT    3    4   30   31
CONECT    4    5   10   32
CONECT    5    6    9    9
CONECT    6    7    7   33
CONECT    7    8   34
CONECT    8    9
CONECT    9   35
CONECT   10   11
CONECT   11   12   15
CONECT   12   13   36   37
CONECT   13   14   17   38
CONECT   14   15
CONECT   15   16   16
CONECT   17   18   26   39
CONECT   18   19   22   40
CONECT   19   20   20   21
CONECT   21   41
CONECT   22   23   42   43
CONECT   23   24   25   44
CONECT   24   45
CONECT   25   26   46   47
CONECT   26   48
END

HMDB0036778
     RDKit          3D
Diosbulbin C
 48 52  0  0  0  0  0  0  0  0999 V2000
    1.2841   -0.2576   -1.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5739   -0.2237   -0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2569    0.8204    0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4766    0.0736    0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7399    0.5611    0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9246   -0.1449    0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8829    0.6186   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3083    1.7111   -0.6203 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217    1.7222   -0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2847   -1.2738    0.6209 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9730   -1.4675    0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1193   -1.6543    1.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1994   -2.0035    0.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7835   -2.7884   -0.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5989   -2.6290   -0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2718   -3.4004   -1.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7562   -0.6622    0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1613   -0.7595   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1713   -0.6072    1.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9987   -1.5193    1.2686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2410    0.5499    1.7763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3612    0.3625   -1.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6717    1.6357   -0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0824    2.6295   -1.5358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1860    1.4340   -0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8781   -0.0384   -0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2430   -0.7745   -1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5494    0.8149   -1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6626   -0.6156   -2.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5986    1.0831    1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4505    1.7520   -0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5208    0.1476    2.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1257   -1.1038    0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9421    0.4204   -0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2867    2.4825   -0.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0388   -0.7317    2.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5127   -2.5186    2.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8869   -2.5434    1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7429   -0.0155    1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2794   -1.7352   -0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9414    1.2609    1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4519    0.5940   -1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0551    0.0644   -2.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9961    1.9449    0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1528    3.5080   -1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8901    1.7189   -1.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5981    2.0704   -0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620   -0.5125   -1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 13 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 11  2  1  0
 26 17  1  0
 26  2  1  0
  9  5  2  0
 15 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
  9 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 17 39  1  0
 18 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 25 47  1  0
 26 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(Furan-3-yl)-8-hydroxy-5-methyl-14-oxo-2,13-dioxatetracyclo[10.2.1.0¹,⁵.0⁶,¹¹]pentadecane-10-carboxylate	HMDB

Chemical Formula

C₁₉H₂₂O₇

Average Molecular Weight

362.3738

Monoisotopic Molecular Weight

362.136553058

IUPAC Name

3-(furan-3-yl)-8-hydroxy-5-methyl-14-oxo-2,13-dioxatetracyclo[10.2.1.0¹,⁵.0⁶,¹¹]pentadecane-10-carboxylic acid

Traditional Name

3-(furan-3-yl)-8-hydroxy-5-methyl-14-oxo-2,13-dioxatetracyclo[10.2.1.0¹,⁵.0⁶,¹¹]pentadecane-10-carboxylic acid

CAS Registry Number

20086-07-1

SMILES

CC12CC(OC11CC(OC1=O)C1C(CC(O)CC21)C(O)=O)C1=COC=C1

InChI Identifier

InChI=1S/C19H22O7/c1-18-6-13(9-2-3-24-8-9)26-19(18)7-14(25-17(19)23)15-11(16(21)22)4-10(20)5-12(15)18/h2-3,8,10-15,20H,4-7H2,1H3,(H,21,22)

InChI Key

UYALWPKCIMKALF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthofurans

Sub Class

Not Available

Direct Parent

Naphthofurans

Alternative Parents

Substituents

Naphthofuran
Caprolactone
Oxepane
Dicarboxylic acid or derivatives
Gamma butyrolactone
Cyclic alcohol
Furan
Heteroaromatic compound
Tetrahydrofuran
Lactone
Carboxylic acid ester
Secondary alcohol
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036778)

Source

Endogenous

Endogenous (HMDB: HMDB0036778)

Plant

Plant (HMDB: HMDB0036778)

Exogenous

Food

Food (HMDB: HMDB0036778)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Exogenous (HMDB: HMDB0036778)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0036778)

Role

Biological role

Energy source (HMDB: HMDB0036778)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036778)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	247 - 250 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.57 g/L	ALOGPS
logP	1.02	ALOGPS
logP	0.94	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	4.33	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	106.2 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	86.55 m³·mol⁻¹	ChemAxon
Polarizability	36.33 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	180.442	31661259
DarkChem	[M-H]-	174.992	31661259
DeepCCS	[M-2H]-	218.621	30932474
DeepCCS	[M+Na]+	194.277	30932474
AllCCS	[M+H]+	185.3	32859911
AllCCS	[M+H-H2O]+	182.5	32859911
AllCCS	[M+NH4]+	187.9	32859911
AllCCS	[M+Na]+	188.6	32859911
AllCCS	[M-H]-	188.2	32859911
AllCCS	[M+Na-2H]-	187.9	32859911
AllCCS	[M+HCOO]-	187.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.41 minutes	32390414
Predicted by Siyang on May 30, 2022	11.0208 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.66 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1804.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	203.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	147.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	166.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	101.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	407.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	497.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	182.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	808.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	338.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1266.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	289.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	281.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	320.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	196.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	114.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Diosbulbin C	CC12CC(OC11CC(OC1=O)C1C(CC(O)CC21)C(O)=O)C1=COC=C1	4138.5	Standard polar	33892256
Diosbulbin C	CC12CC(OC11CC(OC1=O)C1C(CC(O)CC21)C(O)=O)C1=COC=C1	2702.9	Standard non polar	33892256
Diosbulbin C	CC12CC(OC11CC(OC1=O)C1C(CC(O)CC21)C(O)=O)C1=COC=C1	3187.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Diosbulbin C,1TMS,isomer #1	CC12CC(C3=COC=C3)OC13CC(OC3=O)C1C(C(=O)O)CC(O[Si](C)(C)C)CC12	3035.3	Semi standard non polar	33892256
Diosbulbin C,1TMS,isomer #2	CC12CC(C3=COC=C3)OC13CC(OC3=O)C1C(C(=O)O[Si](C)(C)C)CC(O)CC12	2978.5	Semi standard non polar	33892256
Diosbulbin C,2TMS,isomer #1	CC12CC(C3=COC=C3)OC13CC(OC3=O)C1C(C(=O)O[Si](C)(C)C)CC(O[Si](C)(C)C)CC12	2984.2	Semi standard non polar	33892256
Diosbulbin C,1TBDMS,isomer #1	CC12CC(C3=COC=C3)OC13CC(OC3=O)C1C(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)CC12	3275.7	Semi standard non polar	33892256
Diosbulbin C,1TBDMS,isomer #2	CC12CC(C3=COC=C3)OC13CC(OC3=O)C1C(C(=O)O[Si](C)(C)C(C)(C)C)CC(O)CC12	3231.1	Semi standard non polar	33892256
Diosbulbin C,2TBDMS,isomer #1	CC12CC(C3=COC=C3)OC13CC(OC3=O)C1C(C(=O)O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)CC12	3438.3	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 - Diosbulbin C GC-MS (Non-derivatized) - 70eV, Positive	splash10-014j-6159000000-28fd56d0d30d4c358278	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diosbulbin C GC-MS (2 TMS) - 70eV, Positive	splash10-01vw-6021900000-a55a9d36d54741ed1b16	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diosbulbin C 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 - Diosbulbin C 10V, Positive-QTOF	splash10-01ot-0029000000-05b80b17d2d890a1fe92	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosbulbin C 20V, Positive-QTOF	splash10-00kb-1198000000-f3b8f7a77c7e93aa8495	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosbulbin C 40V, Positive-QTOF	splash10-000b-7390000000-14a64054328ac75ab982	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosbulbin C 10V, Negative-QTOF	splash10-03xr-0019000000-73c899449e9b7224dce1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosbulbin C 20V, Negative-QTOF	splash10-014i-3049000000-a909bad5d773af8c32f7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosbulbin C 40V, Negative-QTOF	splash10-05nr-2091000000-5288f7824cce04cd8dff	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosbulbin C 10V, Negative-QTOF	splash10-03di-0009000000-ebe18b1008a99c90b148	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosbulbin C 20V, Negative-QTOF	splash10-014i-0029000000-34bd100acff98d3c0e8e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosbulbin C 40V, Negative-QTOF	splash10-014i-8097000000-4c867c54909b8ac5b7f9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosbulbin C 10V, Positive-QTOF	splash10-01ot-0009000000-d301b18e26b8c516b2a5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosbulbin C 20V, Positive-QTOF	splash10-01ot-0069000000-ad932b3fe00000c7b029	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosbulbin C 40V, Positive-QTOF	splash10-014i-5289000000-5f1f94fb6c0d39f6153f	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
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

FDB015720

KNApSAcK ID

Not Available

Chemspider ID

35014246

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15559045

PDB ID

Not Available

ChEBI ID

175644

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1857141

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 Diosbulbin C (HMDB0036778)

MOL for HMDB0036778 (Diosbulbin C)

3D MOL for HMDB0036778 (Diosbulbin C)

3D SDF for HMDB0036778 (Diosbulbin C)

3D-SDF for HMDB0036778 (Diosbulbin C)

PDB for HMDB0036778 (Diosbulbin C)

3D PDB for HMDB0036778 (Diosbulbin C)

SMILES for HMDB0036778 (Diosbulbin C)

INCHI for HMDB0036778 (Diosbulbin C)

Structure for HMDB0036778 (Diosbulbin C)

3D Structure for HMDB0036778 (Diosbulbin C)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra