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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:30:30 UTC

Update Date

2021-09-26 23:04:08 UTC

HMDB ID

HMDB0251868

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Epiyangambin

Description

1,4-bis(3,4,5-trimethoxyphenyl)-hexahydrofuro[3,4-c]furan belongs to the class of organic compounds known as furanoid lignans. These are lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units. Based on a literature review very few articles have been published on 1,4-bis(3,4,5-trimethoxyphenyl)-hexahydrofuro[3,4-c]furan. This compound has been identified in human blood as reported by (PMID: 31557052 ). Epiyangambin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Epiyangambin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1533004161503522D          

 32 35  0  0  0  0            999 V2000
    0.3392    3.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942    2.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0422    2.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619    0.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168    1.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1238    1.9123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3788    2.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648    2.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0198    3.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8267    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849   -0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242   -2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312   -2.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861   -3.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931   -3.2472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9480   -4.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341   -3.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5890   -4.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3960   -4.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271   -3.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751   -4.1303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681   -3.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721   -2.7326    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  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  2  0  0  0  0
 21 32  1  0  0  0  0
M  END

HMDB0251868
     RDKit          3D
Epiyangambin
 62 65  0  0  0  0  0  0  0  0999 V2000
   -4.7575   -2.8250    1.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2966   -2.1007    0.7822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6854   -0.9531    0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5089   -0.4589    0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8889    0.6683    0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6549    1.2752    0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8599    1.5982   -0.1848 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1254    0.6422   -0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1881   -0.1547    0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4650    0.0223    1.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6923    0.0233    0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8055   -0.5248   -0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0251   -0.4725   -1.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1866   -1.0091   -2.3042 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1816   -1.6582   -3.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1454    0.1230   -0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3672    0.1671   -1.1799 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2124   -0.9688   -0.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0228    0.6672    0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1574    1.2742    1.3527 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1009    1.8526    2.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8306    0.6120    1.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785    1.2632    2.3158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0125    1.2895    2.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8595    0.4719    1.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4969    1.3035   -0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6615    0.8233   -1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2729    1.4601   -2.3516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6566    2.6332   -2.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2804   -0.3163   -0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4635   -0.7972   -1.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3741   -1.7317   -2.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7795   -3.2298    1.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5279   -2.1985    2.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4410   -3.6585    2.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0912   -0.9840    1.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9982    2.2103    1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0601    1.2000   -0.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1877    0.0134   -1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0666   -1.2181    0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4855   -0.7398    2.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9562   -0.9993   -0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373   -2.1890   -2.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6073   -0.9880   -3.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6290   -2.4604   -3.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0863   -0.9918   -1.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5610   -1.8568   -1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4607   -1.0380    0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1362    1.9965    2.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6245    1.1269    3.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5278    2.7945    2.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7551    1.0513    2.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0066    0.8486    3.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3824    2.3255    2.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3821   -0.2963    2.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0379    2.2088   -1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4280    3.3713   -2.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3586    3.1708   -3.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7056    2.3544   -3.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2120   -2.7708   -2.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2849   -1.7401   -3.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5047   -1.5126   -3.0932 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 10 23  1  0
 23 24  1  0
 24 25  1  0
  5 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  2  0
 30 31  1  0
 31 32  1  0
 30  3  1  0
 25  6  1  0
 25  9  1  0
 22 11  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  6 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 12 42  1  0
 15 43  1  0
 15 44  1  0
 15 45  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 21 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 29 57  1  0
 29 58  1  0
 29 59  1  0
 32 60  1  0
 32 61  1  0
 32 62  1  0
M  END


  Mrv1533004161503522D          

 32 35  0  0  0  0            999 V2000
    0.3392    3.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942    2.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0422    2.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619    0.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168    1.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1238    1.9123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3788    2.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648    2.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0198    3.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8267    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849   -0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242   -2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312   -2.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861   -3.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931   -3.2472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9480   -4.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341   -3.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5890   -4.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3960   -4.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271   -3.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751   -4.1303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681   -3.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721   -2.7326    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  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  2  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251868

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC(OC)=C1OC)C1OCC2C1COC2C1=CC(OC)=C(OC)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3

> <INCHI_KEY>
HRLFUIXSXUASEX-UHFFFAOYSA-N

> <FORMULA>
C24H30O8

> <MOLECULAR_WEIGHT>
446.496

> <EXACT_MASS>
446.194067926

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
47.55861485276456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4-bis(3,4,5-trimethoxyphenyl)-hexahydrofuro[3,4-c]furan

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.254205128

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6922839370300733

> <JCHEM_POLAR_SURFACE_AREA>
73.84000000000002

> <JCHEM_REFRACTIVITY>
116.99119999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-bis(3,4,5-trimethoxyphenyl)-hexahydrofuro[3,4-c]furan

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251868
     RDKit          3D
Epiyangambin
 62 65  0  0  0  0  0  0  0  0999 V2000
   -4.7575   -2.8250    1.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2966   -2.1007    0.7822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6854   -0.9531    0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5089   -0.4589    0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8889    0.6683    0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6549    1.2752    0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8599    1.5982   -0.1848 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1254    0.6422   -0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1881   -0.1547    0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4650    0.0223    1.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6923    0.0233    0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8055   -0.5248   -0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0251   -0.4725   -1.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1866   -1.0091   -2.3042 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1816   -1.6582   -3.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1454    0.1230   -0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3672    0.1671   -1.1799 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2124   -0.9688   -0.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0228    0.6672    0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1574    1.2742    1.3527 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1009    1.8526    2.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8306    0.6120    1.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785    1.2632    2.3158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0125    1.2895    2.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8595    0.4719    1.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4969    1.3035   -0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6615    0.8233   -1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2729    1.4601   -2.3516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6566    2.6332   -2.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2804   -0.3163   -0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4635   -0.7972   -1.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3741   -1.7317   -2.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7795   -3.2298    1.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5279   -2.1985    2.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4410   -3.6585    2.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0912   -0.9840    1.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9982    2.2103    1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0601    1.2000   -0.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1877    0.0134   -1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0666   -1.2181    0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4855   -0.7398    2.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9562   -0.9993   -0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373   -2.1890   -2.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6073   -0.9880   -3.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6290   -2.4604   -3.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0863   -0.9918   -1.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5610   -1.8568   -1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4607   -1.0380    0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1362    1.9965    2.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6245    1.1269    3.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5278    2.7945    2.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7551    1.0513    2.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0066    0.8486    3.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3824    2.3255    2.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3821   -0.2963    2.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0379    2.2088   -1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4280    3.3713   -2.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3586    3.1708   -3.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7056    2.3544   -3.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2120   -2.7708   -2.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2849   -1.7401   -3.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5047   -1.5126   -3.0932 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 10 23  1  0
 23 24  1  0
 24 25  1  0
  5 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  2  0
 30 31  1  0
 31 32  1  0
 30  3  1  0
 25  6  1  0
 25  9  1  0
 22 11  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  6 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 12 42  1  0
 15 43  1  0
 15 44  1  0
 15 45  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 21 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 29 57  1  0
 29 58  1  0
 29 59  1  0
 32 60  1  0
 32 61  1  0
 32 62  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       0.633   6.683   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.109   5.218   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.079   4.074   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.555   2.609   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.476   1.465   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.982   1.785   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.458   3.249   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.964   3.570   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.440   5.034   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.428   4.394   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.904   5.859   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.410   6.179   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.905  -1.246   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.000  -2.492   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.465  -2.016   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.929   0.000   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.834  -1.246   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.929  -2.492   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.405  -3.956   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.911  -4.277   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.387  -5.741   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.894  -6.061   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.370  -7.526   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.357  -6.886   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.833  -8.350   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.339  -8.670   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.851  -6.565   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.820  -7.710   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.314  -7.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.375  -5.101   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7    3   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13    5   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   13   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   16   21                                                  
CONECT   21   20   22   32                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   21                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0259947
HETATM    1  C1  UNL     1       4.831  -3.350  -0.103  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.457  -2.143  -0.438  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.773  -0.942  -0.241  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.480  -0.912   0.283  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.810   0.275   0.475  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.446   0.334   1.017  1.00  0.00           C  
HETATM    7  O2  UNL     1       1.194  -0.526   2.069  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.087  -0.996   1.993  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.823  -0.303   0.897  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.548  -1.229  -0.022  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.940  -0.732  -0.170  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.982  -1.378   0.457  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.290  -0.948   0.344  1.00  0.00           C  
HETATM   14  O3  UNL     1      -6.282  -1.656   1.007  1.00  0.00           O  
HETATM   15  C12 UNL     1      -5.918  -2.784   1.768  1.00  0.00           C  
HETATM   16  C13 UNL     1      -5.573   0.165  -0.418  1.00  0.00           C  
HETATM   17  O4  UNL     1      -6.875   0.596  -0.532  1.00  0.00           O  
HETATM   18  C14 UNL     1      -7.457   1.534   0.365  1.00  0.00           C  
HETATM   19  C15 UNL     1      -4.554   0.834  -1.057  1.00  0.00           C  
HETATM   20  O5  UNL     1      -4.835   1.974  -1.840  1.00  0.00           O  
HETATM   21  C16 UNL     1      -3.735   2.602  -2.462  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.265   0.371  -0.919  1.00  0.00           C  
HETATM   23  O6  UNL     1      -0.894  -1.244  -1.249  1.00  0.00           O  
HETATM   24  C18 UNL     1       0.452  -0.885  -0.969  1.00  0.00           C  
HETATM   25  C19 UNL     1       0.336   0.209   0.041  1.00  0.00           C  
HETATM   26  C20 UNL     1       3.501   1.426   0.117  1.00  0.00           C  
HETATM   27  C21 UNL     1       4.779   1.412  -0.401  1.00  0.00           C  
HETATM   28  O7  UNL     1       5.446   2.603  -0.752  1.00  0.00           O  
HETATM   29  C22 UNL     1       4.738   3.805  -0.545  1.00  0.00           C  
HETATM   30  C23 UNL     1       5.436   0.214  -0.588  1.00  0.00           C  
HETATM   31  O8  UNL     1       6.724   0.208  -1.111  1.00  0.00           O  
HETATM   32  C24 UNL     1       7.876   0.279  -0.292  1.00  0.00           C  
HETATM   33  H1  UNL     1       3.811  -3.351  -0.565  1.00  0.00           H  
HETATM   34  H2  UNL     1       5.346  -4.229  -0.569  1.00  0.00           H  
HETATM   35  H3  UNL     1       4.792  -3.501   0.982  1.00  0.00           H  
HETATM   36  H4  UNL     1       3.008  -1.843   0.543  1.00  0.00           H  
HETATM   37  H5  UNL     1       1.323   1.374   1.473  1.00  0.00           H  
HETATM   38  H6  UNL     1      -0.606  -0.727   2.957  1.00  0.00           H  
HETATM   39  H7  UNL     1      -0.153  -2.105   1.932  1.00  0.00           H  
HETATM   40  H8  UNL     1      -1.436   0.545   1.231  1.00  0.00           H  
HETATM   41  H9  UNL     1      -1.569  -2.245   0.435  1.00  0.00           H  
HETATM   42  H10 UNL     1      -3.759  -2.258   1.059  1.00  0.00           H  
HETATM   43  H11 UNL     1      -5.154  -2.524   2.532  1.00  0.00           H  
HETATM   44  H12 UNL     1      -6.814  -3.253   2.234  1.00  0.00           H  
HETATM   45  H13 UNL     1      -5.453  -3.560   1.106  1.00  0.00           H  
HETATM   46  H14 UNL     1      -6.869   1.603   1.313  1.00  0.00           H  
HETATM   47  H15 UNL     1      -8.460   1.171   0.641  1.00  0.00           H  
HETATM   48  H16 UNL     1      -7.562   2.525  -0.128  1.00  0.00           H  
HETATM   49  H17 UNL     1      -2.958   2.834  -1.702  1.00  0.00           H  
HETATM   50  H18 UNL     1      -3.282   1.900  -3.217  1.00  0.00           H  
HETATM   51  H19 UNL     1      -4.020   3.511  -3.011  1.00  0.00           H  
HETATM   52  H20 UNL     1      -2.443   0.881  -1.412  1.00  0.00           H  
HETATM   53  H21 UNL     1       0.954  -1.789  -0.631  1.00  0.00           H  
HETATM   54  H22 UNL     1       0.842  -0.487  -1.929  1.00  0.00           H  
HETATM   55  H23 UNL     1       0.009   1.142  -0.415  1.00  0.00           H  
HETATM   56  H24 UNL     1       2.974   2.357   0.269  1.00  0.00           H  
HETATM   57  H25 UNL     1       5.369   4.699  -0.698  1.00  0.00           H  
HETATM   58  H26 UNL     1       3.876   3.835  -1.230  1.00  0.00           H  
HETATM   59  H27 UNL     1       4.396   3.795   0.521  1.00  0.00           H  
HETATM   60  H28 UNL     1       7.717   0.915   0.609  1.00  0.00           H  
HETATM   61  H29 UNL     1       8.719   0.724  -0.861  1.00  0.00           H  
HETATM   62  H30 UNL     1       8.178  -0.754   0.003  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3
CONECT    3    4    4   30
CONECT    4    5   36
CONECT    5    6   26   26
CONECT    6    7   25   37
CONECT    7    8
CONECT    8    9   38   39
CONECT    9   10   25   40
CONECT   10   11   23   41
CONECT   11   12   12   22
CONECT   12   13   42
CONECT   13   14   16   16
CONECT   14   15
CONECT   15   43   44   45
CONECT   16   17   19
CONECT   17   18
CONECT   18   46   47   48
CONECT   19   20   22   22
CONECT   20   21
CONECT   21   49   50   51
CONECT   22   52
CONECT   23   24
CONECT   24   25   53   54
CONECT   25   55
CONECT   26   27   56
CONECT   27   28   30   30
CONECT   28   29
CONECT   29   57   58   59
CONECT   30   31
CONECT   31   32
CONECT   32   60   61   62
END

HMDB0251868
     RDKit          3D
Epiyangambin
 62 65  0  0  0  0  0  0  0  0999 V2000
   -4.7575   -2.8250    1.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0912   -0.9840    1.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5610   -1.8568   -1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4607   -1.0380    0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1362    1.9965    2.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(1S-(1alpha,3Aalpha,4alpha,6aalpha))-isomer OF epiyangambin	MeSH
Yangambin	MeSH
Epi-yangambin	MeSH

Chemical Formula

C₂₄H₃₀O₈

Average Molecular Weight

446.496

Monoisotopic Molecular Weight

446.194067926

IUPAC Name

1,4-bis(3,4,5-trimethoxyphenyl)-hexahydrofuro[3,4-c]furan

Traditional Name

1,4-bis(3,4,5-trimethoxyphenyl)-hexahydrofuro[3,4-c]furan

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1OC)C1OCC2C1COC2C1=CC(OC)=C(OC)C(OC)=C1

InChI Identifier

InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3

InChI Key

HRLFUIXSXUASEX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furanoid lignans. These are lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Not Available

Direct Parent

Furanoid lignans

Alternative Parents

Substituents

Furanoid lignan
Furofuran lignan skeleton
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Furofuran
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Tetrahydrofuran
Oxacycle
Dialkyl ether
Ether
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.76	ALOGPS
logP	2.25	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	73.84 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	116.99 m³·mol⁻¹	ChemAxon
Polarizability	47.56 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	201.751	30932474
DeepCCS	[M-H]-	199.393	30932474
DeepCCS	[M-2H]-	233.143	30932474
DeepCCS	[M+Na]+	208.372	30932474
AllCCS	[M+H]+	207.3	32859911
AllCCS	[M+H-H2O]+	205.2	32859911
AllCCS	[M+NH4]+	209.2	32859911
AllCCS	[M+Na]+	209.8	32859911
AllCCS	[M-H]-	206.1	32859911
AllCCS	[M+Na-2H]-	206.8	32859911
AllCCS	[M+HCOO]-	207.8	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Epiyangambin GC-MS (Non-derivatized) - 70eV, Positive	splash10-00lr-2590400000-2b5f24c203358ccef17c	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epiyangambin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epiyangambin 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Epiyangambin 10V, Positive-QTOF	splash10-05rs-0293600000-e4d0e4d97f72f33274e6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Epiyangambin 20V, Positive-QTOF	splash10-00lr-0495100000-a6023e524351e49db5a0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Epiyangambin 40V, Positive-QTOF	splash10-001i-1953000000-14914181b5009caa6604	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiyangambin 10V, Positive-QTOF	splash10-0002-0000900000-333c8b7f70bd8802e546	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiyangambin 20V, Positive-QTOF	splash10-0002-0020900000-8a2004d01da2415ee142	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiyangambin 40V, Positive-QTOF	splash10-0mji-0369400000-c231393fe818a0df902d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiyangambin 10V, Negative-QTOF	splash10-0002-0000900000-0aa165696ee0713055d6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiyangambin 20V, Negative-QTOF	splash10-01ot-0007900000-5c0970143482da39951a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiyangambin 40V, Negative-QTOF	splash10-0k96-2009500000-cc4fab82e47c50bead0a	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

89515

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

99091

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Epiyangambin (HMDB0251868)

MOL for HMDB0251868 (Epiyangambin)

3D MOL for HMDB0251868 (Epiyangambin)

3D SDF for HMDB0251868 (Epiyangambin)

3D-SDF for HMDB0251868 (Epiyangambin)

PDB for HMDB0251868 (Epiyangambin)

3D PDB for HMDB0251868 (Epiyangambin)

SMILES for HMDB0251868 (Epiyangambin)

INCHI for HMDB0251868 (Epiyangambin)

Structure for HMDB0251868 (Epiyangambin)

3D Structure for HMDB0251868 (Epiyangambin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra