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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 11:12:03 UTC

Update Date

2021-09-24 11:12:03 UTC

HMDB ID

HMDB0304623

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Morusignin J

Description

6,9,11-trihydroxy-2,2-dimethyl-12-(3-methylbut-2-en-1-yl)-2,10-dihydro-1,5-dioxatetraphen-10-one belongs to the class of organic compounds known as 2-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 2-position. Xanthone is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring that carries a ketone group. Based on a literature review very few articles have been published on 6,9,11-trihydroxy-2,2-dimethyl-12-(3-methylbut-2-en-1-yl)-2,10-dihydro-1,5-dioxatetraphen-10-one.

Structure

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


  Mrv1652309272007322D          

 29 32  0  0  0  0            999 V2000
 2498.5718 2498.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8578 2499.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.1437 2498.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.4297 2499.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.1437 2497.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9978 2497.9632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4258 2497.9632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8560 2501.2612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8560 2497.9632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.7615 2501.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2894 2502.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8566 2500.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.5710 2500.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.5710 2499.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8566 2498.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9992 2498.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2847 2499.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4272 2500.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1417 2500.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1417 2499.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4272 2498.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7127 2499.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7127 2500.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2852 2501.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9997 2501.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9997 2500.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2852 2500.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5707 2500.4370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5707 2501.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 15  9  1  0  0  0  0
 12  8  1  0  0  0  0
 16  6  1  0  0  0  0
  1 17  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 21  7  2  0  0  0  0
 15 20  1  0  0  0  0
 19 12  1  0  0  0  0
 22 16  2  0  0  0  0
 29 11  1  0  0  0  0
 29 10  1  0  0  0  0
 17 27  2  0  0  0  0
 26 23  2  0  0  0  0
M  END

HMDB0304623
     RDKit          3D
Morusignin J
 51 54  0  0  0  0  0  0  0  0999 V2000
    4.3602    2.0779   -1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741    1.1157   -0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0299    1.2657    1.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2898    0.1613   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3686   -0.1059   -1.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9482   -0.0608   -0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4134   -1.1148   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9126   -1.0908    0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6646    0.0053   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9183    0.0325    0.3417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6817    1.0623    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9943    1.0170    0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4315   -0.0918    1.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8406    2.0532    0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4188    3.1361   -0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0912    3.2346   -1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7178    4.3330   -1.7131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2533    2.1566   -0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432    2.1637   -1.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520    3.1077   -1.7683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1643    1.0622   -0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1771    1.0173   -1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6219    2.1105   -1.8884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4027   -2.2291    1.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6534   -3.2504    1.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7511   -3.3289    0.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9497   -4.5336    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5579   -3.5061    2.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758   -2.2099    0.2554 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2645    1.5325   -2.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5204    2.8103   -1.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3460    2.6038   -1.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0957    1.2244    0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665    0.4787    1.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8591    2.2416    1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2135   -0.5221    0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5740   -1.1619   -1.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5430    0.5203   -2.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8113   -0.8598    1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8852    2.0409    0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0634    3.9577   -0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8783    4.5711   -2.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5305    2.2451   -2.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4456   -2.2036    1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0646   -4.0932    1.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4877   -5.4447    0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4215   -4.2551   -0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0259   -4.6623   -0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5523   -2.5206    2.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0179   -4.2433    2.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5528   -3.8502    1.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
  8 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 22  6  1  0
 29  7  1  0
 21  9  1  0
 18 11  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 17 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 27 46  1  0
 27 47  1  0
 27 48  1  0
 28 49  1  0
 28 50  1  0
 28 51  1  0
M  END


  Mrv1652309272007322D          

 29 32  0  0  0  0            999 V2000
 2498.5718 2498.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8578 2499.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.1437 2498.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.4297 2499.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.1437 2497.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9978 2497.9632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4258 2497.9632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8560 2501.2612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8560 2497.9632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.7615 2501.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2894 2502.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8566 2500.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.5710 2500.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.5710 2499.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8566 2498.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9992 2498.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2847 2499.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4272 2500.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1417 2500.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1417 2499.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4272 2498.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7127 2499.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7127 2500.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2852 2501.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9997 2501.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9997 2500.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2852 2500.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5707 2500.4370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5707 2501.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 15  9  1  0  0  0  0
 12  8  1  0  0  0  0
 16  6  1  0  0  0  0
  1 17  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 21  7  2  0  0  0  0
 15 20  1  0  0  0  0
 19 12  1  0  0  0  0
 22 16  2  0  0  0  0
 29 11  1  0  0  0  0
 29 10  1  0  0  0  0
 17 27  2  0  0  0  0
 26 23  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304623

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=C2OC(C)(C)C=CC2=C2OC3=C(C(O)=CC=C3O)C(=O)C2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H22O6/c1-11(2)5-6-12-18(26)17-19(27)16-14(24)7-8-15(25)22(16)28-21(17)13-9-10-23(3,4)29-20(12)13/h5,7-10,24-26H,6H2,1-4H3

> <INCHI_KEY>
UTJUCKQNRWMQHF-UHFFFAOYSA-N

> <FORMULA>
C23H22O6

> <MOLECULAR_WEIGHT>
394.423

> <EXACT_MASS>
394.141638428

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
41.79941574972818

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,9,11-trihydroxy-2,2-dimethyl-12-(3-methylbut-2-en-1-yl)-2,10-dihydro-1,5-dioxatetraphen-10-one

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
5.978134656666667

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.634224558876761

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.014480924679722

> <JCHEM_PKA_STRONGEST_BASIC>
-3.793217718451723

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
111.39519999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,9,11-trihydroxy-2,2-dimethyl-12-(3-methylbut-2-en-1-yl)-1,5-dioxatetraphen-10-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304623
     RDKit          3D
Morusignin J
 51 54  0  0  0  0  0  0  0  0999 V2000
    4.3602    2.0779   -1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741    1.1157   -0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0299    1.2657    1.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2898    0.1613   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3686   -0.1059   -1.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9482   -0.0608   -0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4134   -1.1148   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9126   -1.0908    0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6646    0.0053   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9183    0.0325    0.3417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6817    1.0623    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9943    1.0170    0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4315   -0.0918    1.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8406    2.0532    0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4188    3.1361   -0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0912    3.2346   -1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7178    4.3330   -1.7131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2533    2.1566   -0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432    2.1637   -1.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520    3.1077   -1.7683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1643    1.0622   -0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1771    1.0173   -1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6219    2.1105   -1.8884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4027   -2.2291    1.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6534   -3.2504    1.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7511   -3.3289    0.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9497   -4.5336    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5579   -3.5061    2.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758   -2.2099    0.2554 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2645    1.5325   -2.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5204    2.8103   -1.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3460    2.6038   -1.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0957    1.2244    0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665    0.4787    1.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8591    2.2416    1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2135   -0.5221    0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5740   -1.1619   -1.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5430    0.5203   -2.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8113   -0.8598    1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8852    2.0409    0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0634    3.9577   -0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8783    4.5711   -2.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5305    2.2451   -2.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4456   -2.2036    1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0646   -4.0932    1.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4877   -5.4447    0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4215   -4.2551   -0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0259   -4.6623   -0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5523   -2.5206    2.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0179   -4.2433    2.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5528   -3.8502    1.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
  8 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 22  6  1  0
 29  7  1  0
 21  9  1  0
 18 11  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 17 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 27 46  1  0
 27 47  1  0
 27 48  1  0
 28 49  1  0
 28 50  1  0
 28 51  1  0
M  END

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    4664.0014664.404   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    4662.6684665.175   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    4661.3354664.404   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    4660.0024665.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    4661.3354662.865   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0    4666.6634662.865   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0    4669.3284662.865   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    4671.9984669.021   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    4671.9984662.865   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0    4662.4884668.754   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    4663.4744670.469   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    4671.9994667.484   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    4673.3334666.714   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    4673.3334665.174   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    4671.9994664.404   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    4666.6654664.404   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    4665.3314665.174   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0    4669.3314667.484   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0    4670.6654666.714   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    4670.6654665.174   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    4669.3314664.404   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    4667.9974665.174   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    4667.9974666.714   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    4665.3324669.793   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    4666.6664669.023   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    4666.6664667.482   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    4665.3324666.712   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0    4663.9994667.482   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0    4663.9994669.023   0.000  0.00  0.00           C+0
CONECT    1    2   17                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6   16                                                            
CONECT    7   21                                                            
CONECT    8   12                                                            
CONECT    9   15                                                            
CONECT   10   29                                                            
CONECT   11   29                                                            
CONECT   12   13    8   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    9   20                                                  
CONECT   16   17    6   22                                                  
CONECT   17   16    1   27                                                  
CONECT   18   19   23                                                       
CONECT   19   20   18   12                                                  
CONECT   20   19   21   15                                                  
CONECT   21   20   22    7                                                  
CONECT   22   21   23   16                                                  
CONECT   23   22   18   26                                                  
CONECT   24   25   29                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   23                                                  
CONECT   27   26   28   17                                                  
CONECT   28   27   29                                                       
CONECT   29   24   28   11   10                                             
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0304623
HETATM    1  C1  UNL     1       4.360   2.078  -1.147  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.174   1.116  -0.044  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.030   1.266   1.159  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.290   0.161  -0.114  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.369  -0.106  -1.253  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.948  -0.061  -0.825  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.413  -1.115  -0.092  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.913  -1.091   0.313  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.665   0.005  -0.038  1.00  0.00           C  
HETATM   10  O1  UNL     1      -2.918   0.032   0.342  1.00  0.00           O  
HETATM   11  C10 UNL     1      -3.682   1.062   0.030  1.00  0.00           C  
HETATM   12  C11 UNL     1      -4.994   1.017   0.467  1.00  0.00           C  
HETATM   13  O2  UNL     1      -5.431  -0.092   1.199  1.00  0.00           O  
HETATM   14  C12 UNL     1      -5.841   2.053   0.177  1.00  0.00           C  
HETATM   15  C13 UNL     1      -5.419   3.136  -0.537  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.091   3.235  -1.007  1.00  0.00           C  
HETATM   17  O3  UNL     1      -3.718   4.333  -1.713  1.00  0.00           O  
HETATM   18  C15 UNL     1      -3.253   2.157  -0.692  1.00  0.00           C  
HETATM   19  C16 UNL     1      -1.943   2.164  -1.108  1.00  0.00           C  
HETATM   20  O4  UNL     1      -1.452   3.108  -1.768  1.00  0.00           O  
HETATM   21  C17 UNL     1      -1.164   1.062  -0.762  1.00  0.00           C  
HETATM   22  C18 UNL     1       0.177   1.017  -1.161  1.00  0.00           C  
HETATM   23  O5  UNL     1       0.622   2.110  -1.888  1.00  0.00           O  
HETATM   24  C19 UNL     1      -1.403  -2.229   1.072  1.00  0.00           C  
HETATM   25  C20 UNL     1      -0.653  -3.250   1.379  1.00  0.00           C  
HETATM   26  C21 UNL     1       0.751  -3.329   0.978  1.00  0.00           C  
HETATM   27  C22 UNL     1       0.950  -4.534   0.064  1.00  0.00           C  
HETATM   28  C23 UNL     1       1.558  -3.506   2.260  1.00  0.00           C  
HETATM   29  O6  UNL     1       1.176  -2.210   0.255  1.00  0.00           O  
HETATM   30  H1  UNL     1       4.264   1.532  -2.106  1.00  0.00           H  
HETATM   31  H2  UNL     1       3.520   2.810  -1.103  1.00  0.00           H  
HETATM   32  H3  UNL     1       5.346   2.604  -1.079  1.00  0.00           H  
HETATM   33  H4  UNL     1       6.096   1.224   0.794  1.00  0.00           H  
HETATM   34  H5  UNL     1       4.867   0.479   1.907  1.00  0.00           H  
HETATM   35  H6  UNL     1       4.859   2.242   1.670  1.00  0.00           H  
HETATM   36  H7  UNL     1       3.213  -0.522   0.761  1.00  0.00           H  
HETATM   37  H8  UNL     1       2.574  -1.162  -1.581  1.00  0.00           H  
HETATM   38  H9  UNL     1       2.543   0.520  -2.135  1.00  0.00           H  
HETATM   39  H10 UNL     1      -4.811  -0.860   1.416  1.00  0.00           H  
HETATM   40  H11 UNL     1      -6.885   2.041   0.512  1.00  0.00           H  
HETATM   41  H12 UNL     1      -6.063   3.958  -0.774  1.00  0.00           H  
HETATM   42  H13 UNL     1      -2.878   4.571  -2.104  1.00  0.00           H  
HETATM   43  H14 UNL     1       1.530   2.245  -2.254  1.00  0.00           H  
HETATM   44  H15 UNL     1      -2.446  -2.204   1.387  1.00  0.00           H  
HETATM   45  H16 UNL     1      -1.065  -4.093   1.957  1.00  0.00           H  
HETATM   46  H17 UNL     1       0.488  -5.445   0.497  1.00  0.00           H  
HETATM   47  H18 UNL     1       0.421  -4.255  -0.893  1.00  0.00           H  
HETATM   48  H19 UNL     1       2.026  -4.662  -0.068  1.00  0.00           H  
HETATM   49  H20 UNL     1       1.552  -2.521   2.770  1.00  0.00           H  
HETATM   50  H21 UNL     1       1.018  -4.243   2.914  1.00  0.00           H  
HETATM   51  H22 UNL     1       2.553  -3.850   1.969  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    4    4
CONECT    3   33   34   35
CONECT    4    5   36
CONECT    5    6   37   38
CONECT    6    7    7   22
CONECT    7    8   29
CONECT    8    9    9   24
CONECT    9   10   21
CONECT   10   11
CONECT   11   12   12   18
CONECT   12   13   14
CONECT   13   39
CONECT   14   15   15   40
CONECT   15   16   41
CONECT   16   17   18   18
CONECT   17   42
CONECT   18   19
CONECT   19   20   20   21
CONECT   21   22   22
CONECT   22   23
CONECT   23   43
CONECT   24   25   25   44
CONECT   25   26   45
CONECT   26   27   28   29
CONECT   27   46   47   48
CONECT   28   49   50   51
END

HMDB0304623
     RDKit          3D
Morusignin J
 51 54  0  0  0  0  0  0  0  0999 V2000
    4.3602    2.0779   -1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741    1.1157   -0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0299    1.2657    1.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2898    0.1613   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3686   -0.1059   -1.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9482   -0.0608   -0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4134   -1.1148   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9126   -1.0908    0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6646    0.0053   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9183    0.0325    0.3417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6817    1.0623    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9943    1.0170    0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4315   -0.0918    1.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8406    2.0532    0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4188    3.1361   -0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0912    3.2346   -1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7178    4.3330   -1.7131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2533    2.1566   -0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432    2.1637   -1.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520    3.1077   -1.7683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1643    1.0622   -0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1771    1.0173   -1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6219    2.1105   -1.8884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4027   -2.2291    1.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6534   -3.2504    1.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7511   -3.3289    0.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9497   -4.5336    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5579   -3.5061    2.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758   -2.2099    0.2554 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2645    1.5325   -2.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5204    2.8103   -1.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3460    2.6038   -1.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0957    1.2244    0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665    0.4787    1.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8591    2.2416    1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2135   -0.5221    0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5740   -1.1619   -1.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5430    0.5203   -2.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8113   -0.8598    1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8852    2.0409    0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0634    3.9577   -0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8783    4.5711   -2.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5305    2.2451   -2.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4456   -2.2036    1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0646   -4.0932    1.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4877   -5.4447    0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4215   -4.2551   -0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0259   -4.6623   -0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5523   -2.5206    2.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0179   -4.2433    2.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5528   -3.8502    1.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
  8 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 22  6  1  0
 29  7  1  0
 21  9  1  0
 18 11  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 17 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 27 46  1  0
 27 47  1  0
 27 48  1  0
 28 49  1  0
 28 50  1  0
 28 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₃H₂₂O₆

Average Molecular Weight

394.423

Monoisotopic Molecular Weight

394.141638428

IUPAC Name

6,9,11-trihydroxy-2,2-dimethyl-12-(3-methylbut-2-en-1-yl)-2,10-dihydro-1,5-dioxatetraphen-10-one

Traditional Name

6,9,11-trihydroxy-2,2-dimethyl-12-(3-methylbut-2-en-1-yl)-1,5-dioxatetraphen-10-one

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=C2OC(C)(C)C=CC2=C2OC3=C(C(O)=CC=C3O)C(=O)C2=C1O

InChI Identifier

InChI=1S/C23H22O6/c1-11(2)5-6-12-18(26)17-19(27)16-14(24)7-8-15(25)22(16)28-21(17)13-9-10-23(3,4)29-20(12)13/h5,7-10,24-26H,6H2,1-4H3

InChI Key

UTJUCKQNRWMQHF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 2-position. Xanthone is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring that carries a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

2-prenylated xanthones

Alternative Parents

Substituents

2-prenylated xanthone
Pyranoxanthone
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromone
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Ether
Polyol
Oxacycle
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

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	4.46	ALOGPS
logP	5.98	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	8.01	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	111.4 m³·mol⁻¹	ChemAxon
Polarizability	41.8 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
AllCCS	[M+H]+	193.432	32859911
AllCCS	[M+H-H2O]+	190.601	32859911
AllCCS	[M+Na]+	196.795	32859911
AllCCS	[M+NH4]+	196.046	32859911
AllCCS	[M-H]-	196.4	32859911
AllCCS	[M+Na-2H]-	195.898	32859911
AllCCS	[M+HCOO]-	195.508	32859911
DeepCCS	[M+H]+	193.89	30932474
DeepCCS	[M-H]-	191.532	30932474
DeepCCS	[M-2H]-	225.179	30932474
DeepCCS	[M+Na]+	200.407	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 - Morusignin J 10V, Positive-QTOF	splash10-0002-1009000000-06d4f35b7b7a014bfdc9	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morusignin J 20V, Positive-QTOF	splash10-05ts-5009000000-a292b266c7ace7f10663	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morusignin J 40V, Positive-QTOF	splash10-0aor-9063000000-2f1abf3e879b3a3856da	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morusignin J 10V, Negative-QTOF	splash10-0006-0009000000-b921f33bbbe18025a51f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morusignin J 20V, Negative-QTOF	splash10-0006-0009000000-d74c7593a4de79811a88	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morusignin J 40V, Negative-QTOF	splash10-0pb9-1987000000-9966ae7b5a2a823653d9	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morusignin J 10V, Positive-QTOF	splash10-000b-0009000000-13734750c4c6b50192f5	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morusignin J 20V, Positive-QTOF	splash10-000i-0009000000-a8539068bf4b46387d67	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morusignin J 40V, Positive-QTOF	splash10-0a4j-1059000000-493382e6fdfb6a23e233	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morusignin J 10V, Negative-QTOF	splash10-0006-0009000000-4828dc3b99bebdd36d06	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morusignin J 20V, Negative-QTOF	splash10-052f-0009000000-26f3507570ec22fa6e38	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morusignin J 40V, Negative-QTOF	splash10-0a4i-1229000000-6eab04df074ab3c7b8d9	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

FDB093574

KNApSAcK ID

C00034875

Chemspider ID

28647277

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71452951

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 Morusignin J (HMDB0304623)

MOL for HMDB0304623 (Morusignin J)

3D MOL for HMDB0304623 (Morusignin J)

3D SDF for HMDB0304623 (Morusignin J)

3D-SDF for HMDB0304623 (Morusignin J)

PDB for HMDB0304623 (Morusignin J)

3D PDB for HMDB0304623 (Morusignin J)

SMILES for HMDB0304623 (Morusignin J)

INCHI for HMDB0304623 (Morusignin J)

Structure for HMDB0304623 (Morusignin J)

3D Structure for HMDB0304623 (Morusignin J)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra