Hmdb loader

Showing metabocard for Psoberan (HMDB0302635)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 19:18:12 UTC
Update Date2021-09-23 19:18:12 UTC
HMDB IDHMDB0302635
Secondary Accession NumbersNone
Metabolite Identification
Common NamePsoberan
Description4-methoxy-7H-furo[3,2-g]chromen-7-one; 7H-furo[3,2-g]chromen-7-one belongs to the class of organic compounds known as 5-methoxypsoralens. These are psoralens containing a methoxy group attached at the C5 position of the psoralen group. Based on a literature review very few articles have been published on 4-methoxy-7H-furo[3,2-g]chromen-7-one; 7H-furo[3,2-g]chromen-7-one.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302635 (Psoberan)


  Mrv0541 02241221202D          

 30 34  0  0  0  0            999 V2000
   -0.9836    1.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691    1.4695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691    0.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454    0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598    0.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743    0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743   -0.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -1.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598   -1.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454   -0.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691   -1.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9836   -0.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9836    0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7682    0.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2531   -0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7682   -0.8479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213    0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4502    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1647    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1647   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9493   -0.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4342   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9493    0.6085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4502   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  2  0  0  0  0
 22 30  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302635 (Psoberan)

HMDB0302635
     RDKit          3D
Psoberan
 44 48  0  0  0  0  0  0  0  0999 V2000
   -1.3158    2.6232    0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9427    1.4688    1.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4862    0.3021    0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3739   -0.6856    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7416   -0.8566    0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0847   -2.0852   -0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709   -2.6558   -0.7530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9211   -1.8770   -0.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4320   -2.0236   -0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3386   -1.0595   -0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6432   -1.2414   -0.5745 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5393   -0.3488   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7837   -0.5408   -0.4716 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1494    0.8346    0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8093    1.0592    0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8565    0.1075    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2051   -0.5616   -1.5555 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1290   -0.3469   -0.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928    0.0111    0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0190    0.2361    1.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8081    0.1039    0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3965    0.3223    1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924    0.1808    0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9185    0.3192    0.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6971    0.0460   -0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8716   -0.2458   -1.2606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183   -0.1810   -0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3994   -0.3894   -1.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8093   -0.2566   -0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9587   -0.4637   -1.4705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8362    3.2899    1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4453    3.2287   -0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0064    2.4511   -0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4328   -0.1136    0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1007   -2.4981   -0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942   -2.9432   -1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8811    1.5959    0.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4310    1.9682    0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1604    0.1069    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    0.5179    2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635    0.6038    2.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2740    0.5993    1.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7963    0.0701   -0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3744   -0.6724   -2.5280 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  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 16  3  1  0
 30 18  1  0
  8  4  1  0
 16 10  2  0
 29 21  1  0
 27 23  2  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  5 34  1  0
  6 35  1  0
  9 36  1  0
 14 37  1  0
 15 38  1  0
 19 39  1  0
 20 40  1  0
 22 41  1  0
 24 42  1  0
 25 43  1  0
 28 44  1  0
M  END
Download

3D SDF for HMDB0302635 (Psoberan)


  Mrv0541 02241221202D          

 30 34  0  0  0  0            999 V2000
   -0.9836    1.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691    1.4695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691    0.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454    0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598    0.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743    0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743   -0.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -1.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598   -1.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454   -0.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691   -1.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9836   -0.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9836    0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7682    0.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2531   -0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7682   -0.8479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213    0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4502    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1647    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1647   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9493   -0.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4342   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9493    0.6085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4502   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  2  0  0  0  0
 22 30  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302635

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1OC2=CC3=C(C=CO3)C=C2C=C1.COC1=C2C=CC(=O)OC2=CC2=C1C=CO2

> <INCHI_IDENTIFIER>
InChI=1S/C12H8O4.C11H6O3/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9;12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h2-6H,1H3;1-6H

> <INCHI_KEY>
IAMQACMBFNNMJC-UHFFFAOYSA-N

> <FORMULA>
C23H14O7

> <MOLECULAR_WEIGHT>
402.3531

> <EXACT_MASS>
402.073952802

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.876876043341447

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methoxy-7H-furo[3,2-g]chromen-7-one; 7H-furo[3,2-g]chromen-7-one

> <JCHEM_LOGP>
1.7848117503333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.812351127952312

> <JCHEM_POLAR_SURFACE_AREA>
48.67

> <JCHEM_REFRACTIVITY>
56.852900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
bergapten; psoralen

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0302635 (Psoberan)

HMDB0302635
     RDKit          3D
Psoberan
 44 48  0  0  0  0  0  0  0  0999 V2000
   -1.3158    2.6232    0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9427    1.4688    1.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4862    0.3021    0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3739   -0.6856    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7416   -0.8566    0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0847   -2.0852   -0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709   -2.6558   -0.7530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9211   -1.8770   -0.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4320   -2.0236   -0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3386   -1.0595   -0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6432   -1.2414   -0.5745 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5393   -0.3488   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7837   -0.5408   -0.4716 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1494    0.8346    0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8093    1.0592    0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8565    0.1075    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2051   -0.5616   -1.5555 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1290   -0.3469   -0.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928    0.0111    0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0190    0.2361    1.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8081    0.1039    0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3965    0.3223    1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924    0.1808    0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9185    0.3192    0.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6971    0.0460   -0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8716   -0.2458   -1.2606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183   -0.1810   -0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3994   -0.3894   -1.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8093   -0.2566   -0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9587   -0.4637   -1.4705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8362    3.2899    1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4453    3.2287   -0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0064    2.4511   -0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4328   -0.1136    0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1007   -2.4981   -0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942   -2.9432   -1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8811    1.5959    0.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4310    1.9682    0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1604    0.1069    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    0.5179    2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635    0.6038    2.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2740    0.5993    1.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7963    0.0701   -0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3744   -0.6724   -2.5280 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  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 16  3  1  0
 30 18  1  0
  8  4  1  0
 16 10  2  0
 29 21  1  0
 27 23  2  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  5 34  1  0
  6 35  1  0
  9 36  1  0
 14 37  1  0
 15 38  1  0
 19 39  1  0
 20 40  1  0
 22 41  1  0
 24 42  1  0
 25 43  1  0
 28 44  1  0
M  END
Download

PDB for HMDB0302635 (Psoberan)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.836   3.513   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.502   2.743   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.502   1.203   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.831   0.433   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.165   1.203   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.499   0.433   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.499  -1.107   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.832  -1.877   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.165  -1.877   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.831  -1.107   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.502  -1.877   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.836  -1.107   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.836   0.433   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.301   0.909   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.206  -0.337   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.301  -1.583   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      11.240  -1.650   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.906  -0.880   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.906   0.660   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.572   1.430   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      11.240   1.430   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      12.573   0.660   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.907   1.430   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.241   0.660   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.241  -0.880   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.705  -1.356   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.611  -0.110   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      16.705   1.136   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      13.907  -1.650   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.573  -0.880   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9    4   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12    3   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   12                                                       
CONECT   17   18   30                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   24                                                       
CONECT   29   25   30                                                       
CONECT   30   29   22   17                                                  
MASTER        0    0    0    0    0    0    0    0   30    0   68    0
END
Download

3D PDB for HMDB0302635 (Psoberan)

COMPND    HMDB0302635
HETATM    1  C1  UNL     1      -1.316   2.623   0.320  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.943   1.469   1.004  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.486   0.302   0.433  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.374  -0.686   0.076  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.742  -0.857   0.135  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.085  -2.085  -0.385  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.971  -2.656  -0.753  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.921  -1.877  -0.506  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.432  -2.024  -0.707  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.339  -1.060  -0.363  1.00  0.00           C  
HETATM   11  O3  UNL     1       2.643  -1.241  -0.574  1.00  0.00           O  
HETATM   12  C9  UNL     1       3.539  -0.349  -0.261  1.00  0.00           C  
HETATM   13  O4  UNL     1       4.784  -0.541  -0.472  1.00  0.00           O  
HETATM   14  C10 UNL     1       3.149   0.835   0.311  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.809   1.059   0.545  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.857   0.107   0.211  1.00  0.00           C  
HETATM   17  O5  UNL     1       4.205  -0.562  -1.555  1.00  0.00           O  
HETATM   18  C13 UNL     1       3.129  -0.347  -0.895  1.00  0.00           C  
HETATM   19  C14 UNL     1       3.193   0.011   0.434  1.00  0.00           C  
HETATM   20  C15 UNL     1       2.019   0.236   1.120  1.00  0.00           C  
HETATM   21  C16 UNL     1       0.808   0.104   0.483  1.00  0.00           C  
HETATM   22  C17 UNL     1      -0.396   0.322   1.141  1.00  0.00           C  
HETATM   23  C18 UNL     1      -1.592   0.181   0.471  1.00  0.00           C  
HETATM   24  C19 UNL     1      -2.919   0.319   0.819  1.00  0.00           C  
HETATM   25  C20 UNL     1      -3.697   0.046  -0.285  1.00  0.00           C  
HETATM   26  O6  UNL     1      -2.872  -0.246  -1.261  1.00  0.00           O  
HETATM   27  C21 UNL     1      -1.618  -0.181  -0.867  1.00  0.00           C  
HETATM   28  C22 UNL     1      -0.399  -0.389  -1.486  1.00  0.00           C  
HETATM   29  C23 UNL     1       0.809  -0.257  -0.847  1.00  0.00           C  
HETATM   30  O7  UNL     1       1.959  -0.464  -1.471  1.00  0.00           O  
HETATM   31  H1  UNL     1      -1.836   3.290   1.068  1.00  0.00           H  
HETATM   32  H2  UNL     1      -0.445   3.229  -0.036  1.00  0.00           H  
HETATM   33  H3  UNL     1      -2.006   2.451  -0.530  1.00  0.00           H  
HETATM   34  H4  UNL     1      -3.433  -0.114   0.538  1.00  0.00           H  
HETATM   35  H5  UNL     1      -4.101  -2.498  -0.470  1.00  0.00           H  
HETATM   36  H6  UNL     1       0.794  -2.943  -1.158  1.00  0.00           H  
HETATM   37  H7  UNL     1       3.881   1.596   0.581  1.00  0.00           H  
HETATM   38  H8  UNL     1       1.431   1.968   0.993  1.00  0.00           H  
HETATM   39  H9  UNL     1       4.160   0.107   0.906  1.00  0.00           H  
HETATM   40  H10 UNL     1       2.019   0.518   2.160  1.00  0.00           H  
HETATM   41  H11 UNL     1      -0.363   0.604   2.184  1.00  0.00           H  
HETATM   42  H12 UNL     1      -3.274   0.599   1.809  1.00  0.00           H  
HETATM   43  H13 UNL     1      -4.796   0.070  -0.332  1.00  0.00           H  
HETATM   44  H14 UNL     1      -0.374  -0.672  -2.528  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3
CONECT    3    4    4   16
CONECT    4    5    8
CONECT    5    6    6   34
CONECT    6    7   35
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   36
CONECT   10   11   16   16
CONECT   11   12
CONECT   12   13   13   14
CONECT   14   15   15   37
CONECT   15   16   38
CONECT   17   18   18
CONECT   18   19   30
CONECT   19   20   20   39
CONECT   20   21   40
CONECT   21   22   22   29
CONECT   22   23   41
CONECT   23   24   27   27
CONECT   24   25   25   42
CONECT   25   26   43
CONECT   26   27
CONECT   27   28
CONECT   28   29   29   44
CONECT   29   30
END
Download

SMILES for HMDB0302635 (Psoberan)

O=C1OC2=CC3=C(C=CO3)C=C2C=C1.COC1=C2C=CC(=O)OC2=CC2=C1C=CO2
Download

INCHI for HMDB0302635 (Psoberan)

InChI=1S/C12H8O4.C11H6O3/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9;12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h2-6H,1H3;1-6H
Download
View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC23H14O7
Average Molecular Weight402.3531
Monoisotopic Molecular Weight402.073952802
IUPAC Name4-methoxy-7H-furo[3,2-g]chromen-7-one; 7H-furo[3,2-g]chromen-7-one
Traditional Namebergapten; psoralen
CAS Registry NumberNot Available
SMILES
O=C1OC2=CC3=C(C=CO3)C=C2C=C1.COC1=C2C=CC(=O)OC2=CC2=C1C=CO2
InChI Identifier
InChI=1S/C12H8O4.C11H6O3/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9;12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h2-6H,1H3;1-6H
InChI KeyIAMQACMBFNNMJC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 5-methoxypsoralens. These are psoralens containing a methoxy group attached at the C5 position of the psoralen group.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassFuranocoumarins
Direct Parent5-methoxypsoralens
Alternative Parents
Substituents
  • 5-methoxypsoralen
  • Benzopyran
  • 1-benzopyran
  • Benzofuran
  • Anisole
  • Alkyl aryl ether
  • Pyranone
  • Pyran
  • Benzenoid
  • Furan
  • Heteroaromatic compound
  • Lactone
  • Oxacycle
  • Ether
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.78ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area48.67 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity56.85 m³·mol⁻¹ChemAxon
Polarizability20.88 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+187.30432859911
AllCCS[M+H-H2O]+184.69532859911
AllCCS[M+Na]+190.39732859911
AllCCS[M+NH4]+189.70832859911
AllCCS[M-H]-189.12532859911
AllCCS[M+Na-2H]-187.74232859911
AllCCS[M+HCOO]-186.37732859911
DeepCCS[M+H]+184.11730932474
DeepCCS[M-H]-181.75930932474
DeepCCS[M-2H]-215.85430932474
DeepCCS[M+Na]+190.86530932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Psoberan 10V, Positive-QTOFsplash10-0udi-0000900000-3f9c329730d164decf972016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Psoberan 20V, Positive-QTOFsplash10-0udi-0000900000-3f9c329730d164decf972016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Psoberan 40V, Positive-QTOFsplash10-0udi-0000900000-3f9c329730d164decf972016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Psoberan 10V, Negative-QTOFsplash10-0udi-0000900000-bb677724e469191462492016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Psoberan 20V, Negative-QTOFsplash10-0udi-0000900000-bb677724e469191462492016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Psoberan 40V, Negative-QTOFsplash10-0udi-0000900000-bb677724e469191462492016-08-03Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB005493
KNApSAcK IDNot Available
Chemspider ID142841
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound162699
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available