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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:49:31 UTC

Update Date

2022-03-07 02:56:54 UTC

HMDB ID

HMDB0041166

Secondary Accession Numbers

HMDB41166

Metabolite Identification

Common Name

Cycloartocarpin

Description

Cycloartocarpin belongs to the class of organic compounds known as pyranoflavonoids. Pyranoflavonoids are compounds containing a pyran ring fused to a 2-phenyl-1,4-benzopyran skeleton. Thus, cycloartocarpin is considered to be a flavonoid. Cycloartocarpin has been detected, but not quantified in, fruits and jackfruits (Artocarpus heterophyllus). This could make cycloartocarpin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cycloartocarpin.

Structure

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


  Mrv0541 05061312262D          

 32 35  0  0  0  0            999 V2000
    8.0057    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356    3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    6.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    5.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758    1.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6555    2.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1154    3.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    2.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    5.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4656    2.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946    6.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    2.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    3.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    3.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    2.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    3.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    4.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    2.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    3.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    3.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149    4.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    3.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753    1.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    4.4466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    4.9143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058    2.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    4.4466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    2.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  6  1  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14 10  2  0  0  0  0
 15  7  1  0  0  0  0
 15 11  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 12  2  0  0  0  0
 18 16  1  0  0  0  0
 19 11  1  0  0  0  0
 19 17  2  0  0  0  0
 20 10  1  0  0  0  0
 21 12  1  0  0  0  0
 22 21  2  0  0  0  0
 23 20  1  0  0  0  0
 24 16  2  0  0  0  0
 24 22  1  0  0  0  0
 25 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 17  1  0  0  0  0
 26 23  2  0  0  0  0
 27 18  1  0  0  0  0
 28 24  1  0  0  0  0
 29 25  2  0  0  0  0
 30  5  1  0  0  0  0
 30 15  1  0  0  0  0
 31 19  1  0  0  0  0
 31 20  1  0  0  0  0
 32 21  1  0  0  0  0
 32 26  1  0  0  0  0
M  END

HMDB0041166
     RDKit          3D
Cycloartocarpin
 58 61  0  0  0  0  0  0  0  0999 V2000
   -7.6810   -2.7591   -1.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4812   -3.4950   -1.4644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2541   -2.8551   -1.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1147   -3.5758   -1.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8684   -3.0205   -1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7953   -1.7236   -0.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9350   -0.9949   -0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1905   -1.5800   -0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8401    0.2739    0.0130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6595    0.9391    0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6233    1.4775    1.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1161    2.6959    1.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6842    3.5125    0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1180    3.3122    3.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4517    0.1593   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4959   -1.1031   -0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4166   -1.8251   -0.7931 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7688   -1.3543   -0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8553   -2.1315   -0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1159   -1.5959   -0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1815   -2.4247   -1.0111 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3364   -0.3321   -0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6499    0.2367    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8099   -0.3038   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1031    0.4184    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8208    1.7349    0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9467    0.5804   -1.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1928    0.4209    0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2925    1.6811    0.5866 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9117   -0.0830   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1760    0.6924    0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736    1.8456    0.6427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7298   -1.9339   -1.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5527   -3.4303   -1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6776   -2.3943   -0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1387   -4.5857   -1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9497   -3.5288   -1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0910   -1.0231   -0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6322    1.8135   -0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2053    0.8542    2.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8822    3.9465    0.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3471    4.2844    1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3219    2.8490    0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0811    2.5352    4.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2862    4.0465    3.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0585    3.9042    3.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7191   -3.1229   -1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0929   -3.3473   -1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6902    1.2631    0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8598   -1.3029   -0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6380   -0.2106    0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2198    1.6598    1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7790    2.2394    1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2787    2.4404    0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6343    1.5160   -1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9665   -0.2989   -1.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9928    0.7672   -0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0731    2.2358    0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  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
 10 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 22 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  2  0
  8  3  1  0
 31 15  1  0
 16  6  1  0
 30 18  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  5 37  1  0
  8 38  1  0
 10 39  1  0
 11 40  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 14 46  1  0
 19 47  1  0
 21 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
 27 57  1  0
 29 58  1  0
M  END


  Mrv0541 05061312262D          

 32 35  0  0  0  0            999 V2000
    8.0057    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356    3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    6.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    5.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758    1.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6555    2.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1154    3.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    2.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    5.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4656    2.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946    6.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    2.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    3.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    3.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    2.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    3.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    4.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    2.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    3.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    3.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149    4.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    3.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753    1.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    4.4466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    4.9143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058    2.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    4.4466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    2.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  6  1  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14 10  2  0  0  0  0
 15  7  1  0  0  0  0
 15 11  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 12  2  0  0  0  0
 18 16  1  0  0  0  0
 19 11  1  0  0  0  0
 19 17  2  0  0  0  0
 20 10  1  0  0  0  0
 21 12  1  0  0  0  0
 22 21  2  0  0  0  0
 23 20  1  0  0  0  0
 24 16  2  0  0  0  0
 24 22  1  0  0  0  0
 25 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 17  1  0  0  0  0
 26 23  2  0  0  0  0
 27 18  1  0  0  0  0
 28 24  1  0  0  0  0
 29 25  2  0  0  0  0
 30  5  1  0  0  0  0
 30 15  1  0  0  0  0
 31 19  1  0  0  0  0
 31 20  1  0  0  0  0
 32 21  1  0  0  0  0
 32 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041166

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C=C1)C1=C(C(O2)C=C(C)C)C(=O)C2=C(O1)C=C(O)C(\C=C\C(C)C)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C26H26O6/c1-13(2)6-8-16-18(27)12-21-22(24(16)28)25(29)23-20(10-14(3)4)31-19-11-15(30-5)7-9-17(19)26(23)32-21/h6-13,20,27-28H,1-5H3/b8-6+

> <INCHI_KEY>
FUOITKFXHPXSCA-SOFGYWHQSA-N

> <FORMULA>
C26H26O6

> <MOLECULAR_WEIGHT>
434.481

> <EXACT_MASS>
434.172938564

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
48.52246456938446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-dihydroxy-8-methoxy-2-[(1E)-3-methylbut-1-en-1-yl]-11-(2-methylprop-1-en-1-yl)-11,12-dihydro-5,10-dioxatetraphen-12-one

> <ALOGPS_LOGP>
4.84

> <JCHEM_LOGP>
5.604206308999999

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.061582539861044

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.518378580271864

> <JCHEM_PKA_STRONGEST_BASIC>
-4.529442542469858

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
125.02769999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cycloartocarpin A

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041166
     RDKit          3D
Cycloartocarpin
 58 61  0  0  0  0  0  0  0  0999 V2000
   -7.6810   -2.7591   -1.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4812   -3.4950   -1.4644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2541   -2.8551   -1.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1147   -3.5758   -1.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8684   -3.0205   -1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7953   -1.7236   -0.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9350   -0.9949   -0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1905   -1.5800   -0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8401    0.2739    0.0130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6595    0.9391    0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6233    1.4775    1.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1161    2.6959    1.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6842    3.5125    0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1180    3.3122    3.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4517    0.1593   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4959   -1.1031   -0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4166   -1.8251   -0.7931 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7688   -1.3543   -0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8553   -2.1315   -0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1159   -1.5959   -0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1815   -2.4247   -1.0111 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3364   -0.3321   -0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6499    0.2367    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8099   -0.3038   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1031    0.4184    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8208    1.7349    0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9467    0.5804   -1.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1928    0.4209    0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2925    1.6811    0.5866 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9117   -0.0830   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1760    0.6924    0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736    1.8456    0.6427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7298   -1.9339   -1.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5527   -3.4303   -1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6776   -2.3943   -0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1387   -4.5857   -1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9497   -3.5288   -1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0910   -1.0231   -0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6322    1.8135   -0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2053    0.8542    2.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8822    3.9465    0.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3471    4.2844    1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3219    2.8490    0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0811    2.5352    4.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2862    4.0465    3.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0585    3.9042    3.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7191   -3.1229   -1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0929   -3.3473   -1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6902    1.2631    0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8598   -1.3029   -0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6380   -0.2106    0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2198    1.6598    1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7790    2.2394    1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2787    2.4404    0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6343    1.5160   -1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9665   -0.2989   -1.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9928    0.7672   -0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0731    2.2358    0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  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
 10 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 22 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  2  0
  8  3  1  0
 31 15  1  0
 16  6  1  0
 30 18  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  5 37  1  0
  8 38  1  0
 10 39  1  0
 11 40  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 14 46  1  0
 19 47  1  0
 21 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
 27 57  1  0
 29 58  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      14.944   3.935   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.440   6.554   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.854  12.666   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.838  10.920   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.195   3.353   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.424   4.808   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.830   3.935   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.415   5.972   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.342   4.226   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.358  10.047   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.326   6.554   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.887   3.935   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.936   5.099   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.350  11.211   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.179   5.099   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.903   5.681   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.846   5.681   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.399   4.226   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.838   6.845   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.854   8.591   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.879   5.099   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.383   6.554   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.862   7.427   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.895   6.845   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.374   7.718   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.358   5.972   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.407   3.062   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       9.399   8.300   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.879   9.173   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.691   4.808   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.342   8.300   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.366   4.808   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   13                                                            
CONECT    3   14                                                            
CONECT    4   14                                                            
CONECT    5   30                                                            
CONECT    6    8   13                                                       
CONECT    7    9   15                                                       
CONECT    8    6   16                                                       
CONECT    9    7   17                                                       
CONECT   10   14   20                                                       
CONECT   11   15   19                                                       
CONECT   12   18   21                                                       
CONECT   13    1    2    6                                                  
CONECT   14    3    4   10                                                  
CONECT   15    7   11   30                                                  
CONECT   16    8   18   24                                                  
CONECT   17    9   19   26                                                  
CONECT   18   12   16   27                                                  
CONECT   19   11   17   31                                                  
CONECT   20   10   23   31                                                  
CONECT   21   12   22   32                                                  
CONECT   22   21   24   25                                                  
CONECT   23   20   25   26                                                  
CONECT   24   16   22   28                                                  
CONECT   25   22   23   29                                                  
CONECT   26   17   23   32                                                  
CONECT   27   18                                                            
CONECT   28   24                                                            
CONECT   29   25                                                            
CONECT   30    5   15                                                       
CONECT   31   19   20                                                       
CONECT   32   21   26                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0041166
HETATM    1  C1  UNL     1      -7.681  -2.759  -1.182  1.00  0.00           C  
HETATM    2  O1  UNL     1      -6.481  -3.495  -1.464  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.254  -2.855  -1.211  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.115  -3.576  -1.488  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.868  -3.020  -1.268  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.795  -1.724  -0.762  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.935  -0.995  -0.482  1.00  0.00           C  
HETATM    8  C7  UNL     1      -5.190  -1.580  -0.714  1.00  0.00           C  
HETATM    9  O2  UNL     1      -3.840   0.274   0.013  1.00  0.00           O  
HETATM   10  C8  UNL     1      -2.660   0.939   0.280  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.623   1.478   1.682  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.116   2.696   1.876  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.684   3.513   0.772  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.118   3.312   3.253  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.452   0.159  -0.021  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.496  -1.103  -0.515  1.00  0.00           C  
HETATM   17  O3  UNL     1      -0.417  -1.825  -0.793  1.00  0.00           O  
HETATM   18  C15 UNL     1       0.769  -1.354  -0.605  1.00  0.00           C  
HETATM   19  C16 UNL     1       1.855  -2.132  -0.905  1.00  0.00           C  
HETATM   20  C17 UNL     1       3.116  -1.596  -0.691  1.00  0.00           C  
HETATM   21  O4  UNL     1       4.182  -2.425  -1.011  1.00  0.00           O  
HETATM   22  C18 UNL     1       3.336  -0.332  -0.196  1.00  0.00           C  
HETATM   23  C19 UNL     1       4.650   0.237   0.030  1.00  0.00           C  
HETATM   24  C20 UNL     1       5.810  -0.304  -0.179  1.00  0.00           C  
HETATM   25  C21 UNL     1       7.103   0.418   0.108  1.00  0.00           C  
HETATM   26  C22 UNL     1       6.821   1.735   0.746  1.00  0.00           C  
HETATM   27  C23 UNL     1       7.947   0.580  -1.109  1.00  0.00           C  
HETATM   28  C24 UNL     1       2.193   0.421   0.094  1.00  0.00           C  
HETATM   29  O5  UNL     1       2.293   1.681   0.587  1.00  0.00           O  
HETATM   30  C25 UNL     1       0.912  -0.083  -0.108  1.00  0.00           C  
HETATM   31  C26 UNL     1      -0.176   0.692   0.192  1.00  0.00           C  
HETATM   32  O6  UNL     1      -0.074   1.846   0.643  1.00  0.00           O  
HETATM   33  H1  UNL     1      -7.730  -1.934  -1.910  1.00  0.00           H  
HETATM   34  H2  UNL     1      -8.553  -3.430  -1.283  1.00  0.00           H  
HETATM   35  H3  UNL     1      -7.678  -2.394  -0.127  1.00  0.00           H  
HETATM   36  H4  UNL     1      -4.139  -4.586  -1.882  1.00  0.00           H  
HETATM   37  H5  UNL     1      -1.950  -3.529  -1.463  1.00  0.00           H  
HETATM   38  H6  UNL     1      -6.091  -1.023  -0.500  1.00  0.00           H  
HETATM   39  H7  UNL     1      -2.632   1.813  -0.434  1.00  0.00           H  
HETATM   40  H8  UNL     1      -2.205   0.854   2.445  1.00  0.00           H  
HETATM   41  H9  UNL     1      -2.882   3.947   0.130  1.00  0.00           H  
HETATM   42  H10 UNL     1      -4.347   4.284   1.176  1.00  0.00           H  
HETATM   43  H11 UNL     1      -4.322   2.849   0.137  1.00  0.00           H  
HETATM   44  H12 UNL     1      -3.081   2.535   4.043  1.00  0.00           H  
HETATM   45  H13 UNL     1      -2.286   4.047   3.357  1.00  0.00           H  
HETATM   46  H14 UNL     1      -4.058   3.904   3.329  1.00  0.00           H  
HETATM   47  H15 UNL     1       1.719  -3.123  -1.292  1.00  0.00           H  
HETATM   48  H16 UNL     1       4.093  -3.347  -1.372  1.00  0.00           H  
HETATM   49  H17 UNL     1       4.690   1.263   0.431  1.00  0.00           H  
HETATM   50  H18 UNL     1       5.860  -1.303  -0.570  1.00  0.00           H  
HETATM   51  H19 UNL     1       7.638  -0.211   0.845  1.00  0.00           H  
HETATM   52  H20 UNL     1       6.220   1.660   1.671  1.00  0.00           H  
HETATM   53  H21 UNL     1       7.779   2.239   1.061  1.00  0.00           H  
HETATM   54  H22 UNL     1       6.279   2.440   0.064  1.00  0.00           H  
HETATM   55  H23 UNL     1       7.634   1.516  -1.660  1.00  0.00           H  
HETATM   56  H24 UNL     1       7.967  -0.299  -1.774  1.00  0.00           H  
HETATM   57  H25 UNL     1       8.993   0.767  -0.800  1.00  0.00           H  
HETATM   58  H26 UNL     1       3.073   2.236   0.806  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   36
CONECT    5    6    6   37
CONECT    6    7   16
CONECT    7    8    8    9
CONECT    8   38
CONECT    9   10
CONECT   10   11   15   39
CONECT   11   12   12   40
CONECT   12   13   14
CONECT   13   41   42   43
CONECT   14   44   45   46
CONECT   15   16   16   31
CONECT   16   17
CONECT   17   18
CONECT   18   19   19   30
CONECT   19   20   47
CONECT   20   21   22   22
CONECT   21   48
CONECT   22   23   28
CONECT   23   24   24   49
CONECT   24   25   50
CONECT   25   26   27   51
CONECT   26   52   53   54
CONECT   27   55   56   57
CONECT   28   29   30   30
CONECT   29   58
CONECT   30   31
CONECT   31   32   32
END

HMDB0041166
     RDKit          3D
Cycloartocarpin
 58 61  0  0  0  0  0  0  0  0999 V2000
   -7.6810   -2.7591   -1.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4812   -3.4950   -1.4644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2541   -2.8551   -1.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1147   -3.5758   -1.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8684   -3.0205   -1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7953   -1.7236   -0.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9350   -0.9949   -0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1905   -1.5800   -0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8401    0.2739    0.0130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6595    0.9391    0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6233    1.4775    1.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1161    2.6959    1.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6842    3.5125    0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1180    3.3122    3.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4517    0.1593   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4959   -1.1031   -0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4166   -1.8251   -0.7931 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7688   -1.3543   -0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8553   -2.1315   -0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1159   -1.5959   -0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1815   -2.4247   -1.0111 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3364   -0.3321   -0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6499    0.2367    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8099   -0.3038   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1031    0.4184    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8208    1.7349    0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9467    0.5804   -1.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1928    0.4209    0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2925    1.6811    0.5866 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9117   -0.0830   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1760    0.6924    0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736    1.8456    0.6427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7298   -1.9339   -1.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5527   -3.4303   -1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6776   -2.3943   -0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1387   -4.5857   -1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9497   -3.5288   -1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0910   -1.0231   -0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6322    1.8135   -0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2053    0.8542    2.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8822    3.9465    0.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3471    4.2844    1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3219    2.8490    0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0811    2.5352    4.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2862    4.0465    3.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0585    3.9042    3.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7191   -3.1229   -1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0929   -3.3473   -1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6902    1.2631    0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8598   -1.3029   -0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6380   -0.2106    0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2198    1.6598    1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7790    2.2394    1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2787    2.4404    0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6343    1.5160   -1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9665   -0.2989   -1.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9928    0.7672   -0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0731    2.2358    0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  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
 10 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 22 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  2  0
  8  3  1  0
 31 15  1  0
 16  6  1  0
 30 18  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  5 37  1  0
  8 38  1  0
 10 39  1  0
 11 40  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 14 46  1  0
 19 47  1  0
 21 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
 27 57  1  0
 29 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cycloartocarpin a	HMDB
Cycloartocarpin?	HMDB

Chemical Formula

C₂₆H₂₆O₆

Average Molecular Weight

434.481

Monoisotopic Molecular Weight

434.172938564

IUPAC Name

1,3-dihydroxy-8-methoxy-2-[(1E)-3-methylbut-1-en-1-yl]-11-(2-methylprop-1-en-1-yl)-11,12-dihydro-5,10-dioxatetraphen-12-one

Traditional Name

cycloartocarpin A

CAS Registry Number

156127-37-6

SMILES

COC1=CC2=C(C=C1)C1=C(C(O2)C=C(C)C)C(=O)C2=C(O1)C=C(O)C(\C=C\C(C)C)=C2O

InChI Identifier

InChI=1S/C26H26O6/c1-13(2)6-8-16-18(27)12-21-22(24(16)28)25(29)23-20(10-14(3)4)31-19-11-15(30-5)7-9-17(19)26(23)32-21/h6-13,20,27-28H,1-5H3/b8-6+

InChI Key

FUOITKFXHPXSCA-SOFGYWHQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoflavonoids. Pyranoflavonoids are compounds containing a pyran ring fused to a 2-phenyl-1,4-benzopyran skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Pyranoflavonoids

Direct Parent

Pyranoflavonoids

Alternative Parents

Substituents

Pyranoflavonoid
Chromone
Benzopyran
1-benzopyran
Anisole
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Oxacycle
Ether
Organoheterocyclic compound
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12110936 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0041166)

Cellular substructure

Membrane (HMDB: HMDB0041166)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041166)

Source

Exogenous

Food

Food (HMDB: HMDB0041166)

Fruit

Tropical fruit

Jackfruit (FooDB: FOOD00384)

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0041166)

Not Available

Nutrient (HMDB: HMDB0041166)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	262 - 264 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0027 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	0.0032 g/L	ALOGPS
logP	4.84	ALOGPS
logP	5.6	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	6.52	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.22 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	125.03 m³·mol⁻¹	ChemAxon
Polarizability	48.52 Å³	ChemAxon
Number of Rings	4	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
DeepCCS	[M+H]+	210.184	30932474
DeepCCS	[M-H]-	207.788	30932474
DeepCCS	[M-2H]-	240.672	30932474
DeepCCS	[M+Na]+	216.096	30932474
AllCCS	[M+H]+	207.8	32859911
AllCCS	[M+H-H2O]+	205.3	32859911
AllCCS	[M+NH4]+	210.1	32859911
AllCCS	[M+Na]+	210.8	32859911
AllCCS	[M-H]-	205.5	32859911
AllCCS	[M+Na-2H]-	205.7	32859911
AllCCS	[M+HCOO]-	206.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cycloartocarpin	COC1=CC2=C(C=C1)C1=C(C(O2)C=C(C)C)C(=O)C2=C(O1)C=C(O)C(\C=C\C(C)C)=C2O	5189.2	Standard polar	33892256
Cycloartocarpin	COC1=CC2=C(C=C1)C1=C(C(O2)C=C(C)C)C(=O)C2=C(O1)C=C(O)C(\C=C\C(C)C)=C2O	3707.8	Standard non polar	33892256
Cycloartocarpin	COC1=CC2=C(C=C1)C1=C(C(O2)C=C(C)C)C(=O)C2=C(O1)C=C(O)C(\C=C\C(C)C)=C2O	3695.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cycloartocarpin,1TMS,isomer #1	COC1=CC=C2C(=C1)OC(C=C(C)C)C1=C2OC2=CC(O[Si](C)(C)C)=C(/C=C/C(C)C)C(O)=C2C1=O	3669.6	Semi standard non polar	33892256
Cycloartocarpin,1TMS,isomer #2	COC1=CC=C2C(=C1)OC(C=C(C)C)C1=C2OC2=CC(O)=C(/C=C/C(C)C)C(O[Si](C)(C)C)=C2C1=O	3660.5	Semi standard non polar	33892256
Cycloartocarpin,2TMS,isomer #1	COC1=CC=C2C(=C1)OC(C=C(C)C)C1=C2OC2=CC(O[Si](C)(C)C)=C(/C=C/C(C)C)C(O[Si](C)(C)C)=C2C1=O	3628.2	Semi standard non polar	33892256
Cycloartocarpin,1TBDMS,isomer #1	COC1=CC=C2C(=C1)OC(C=C(C)C)C1=C2OC2=CC(O[Si](C)(C)C(C)(C)C)=C(/C=C/C(C)C)C(O)=C2C1=O	3913.7	Semi standard non polar	33892256
Cycloartocarpin,1TBDMS,isomer #2	COC1=CC=C2C(=C1)OC(C=C(C)C)C1=C2OC2=CC(O)=C(/C=C/C(C)C)C(O[Si](C)(C)C(C)(C)C)=C2C1=O	3872.4	Semi standard non polar	33892256
Cycloartocarpin,2TBDMS,isomer #1	COC1=CC=C2C(=C1)OC(C=C(C)C)C1=C2OC2=CC(O[Si](C)(C)C(C)(C)C)=C(/C=C/C(C)C)C(O[Si](C)(C)C(C)(C)C)=C2C1=O	4056.3	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 - Cycloartocarpin GC-MS (Non-derivatized) - 70eV, Positive	splash10-01bc-1334900000-af86f66feacbd8364dc8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cycloartocarpin GC-MS (2 TMS) - 70eV, Positive	splash10-03di-1200190000-83728727bca3d647a76f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cycloartocarpin 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 - Cycloartocarpin 10V, Positive-QTOF	splash10-000i-1203900000-262faa1f1b715d2d68e8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloartocarpin 20V, Positive-QTOF	splash10-05r9-5249400000-32185aa8ace58c1ce792	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloartocarpin 40V, Positive-QTOF	splash10-0a4i-9200000000-f7042b9c8991441f785f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloartocarpin 10V, Negative-QTOF	splash10-001i-0000900000-ba069a4b889137ac1953	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloartocarpin 20V, Negative-QTOF	splash10-00lr-1006900000-ec5f59cb79c1c08b0ea2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloartocarpin 40V, Negative-QTOF	splash10-0699-3829300000-51fef793be23ecde6ec3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloartocarpin 10V, Positive-QTOF	splash10-000i-0000900000-ab4cb610ea14113e774e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloartocarpin 20V, Positive-QTOF	splash10-000i-0000900000-ab4cb610ea14113e774e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloartocarpin 40V, Positive-QTOF	splash10-00dr-0090600000-f2813e64754a9d9aff44	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloartocarpin 10V, Negative-QTOF	splash10-001i-0000900000-1ca6fd408646df5f7460	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloartocarpin 20V, Negative-QTOF	splash10-001i-0000900000-1ca6fd408646df5f7460	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloartocarpin 40V, Negative-QTOF	splash10-0api-0190200000-e83e9e9363cb36ed6007	2021-09-24	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

FDB021056

KNApSAcK ID

C00004101

Chemspider ID

23339465

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44258302

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1890141

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 Cycloartocarpin (HMDB0041166)

MOL for HMDB0041166 (Cycloartocarpin)

3D MOL for HMDB0041166 (Cycloartocarpin)

3D SDF for HMDB0041166 (Cycloartocarpin)

3D-SDF for HMDB0041166 (Cycloartocarpin)

PDB for HMDB0041166 (Cycloartocarpin)

3D PDB for HMDB0041166 (Cycloartocarpin)

SMILES for HMDB0041166 (Cycloartocarpin)

INCHI for HMDB0041166 (Cycloartocarpin)

Structure for HMDB0041166 (Cycloartocarpin)

3D Structure for HMDB0041166 (Cycloartocarpin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra