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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:36:57 UTC

Update Date

2022-03-07 02:52:33 UTC

HMDB ID

HMDB0030464

Secondary Accession Numbers

HMDB30464

Metabolite Identification

Common Name

Erythroskyrin

Description

Erythroskyrin belongs to the class of organic compounds known as furofurans. These are organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Based on a literature review very few articles have been published on Erythroskyrin.

Structure

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


  Mrv0541 05061305142D          

 33 35  0  0  0  0            999 V2000
   -0.6044   -3.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2355   -2.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1492   -4.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7987   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3862   -1.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3862   -2.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7987   -0.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5612   -2.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3862    0.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487   -3.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5612    0.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -3.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1492   -3.0239    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
    2.9112   -3.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0862   -3.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8167   -3.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013   -3.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8167   -4.3339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -4.6358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937    2.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8562   -2.4693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8562   -5.3734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    1.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 17  3  1  0  0  0  0
 17 15  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 18  1  0  0  0  0
 22 16  1  0  0  0  0
 23 19  1  0  0  0  0
 24 21  2  0  0  0  0
 24 22  1  0  0  0  0
 25 20  1  0  0  0  0
 25 23  1  0  0  0  0
 26 21  1  0  0  0  0
 27  4  1  0  0  0  0
 27 22  1  0  0  0  0
 27 26  1  0  0  0  0
 28 18  2  0  0  0  0
 29 23  1  0  0  0  0
 30 24  1  0  0  0  0
 31 26  2  0  0  0  0
 32 17  1  0  0  0  0
 32 25  1  0  0  0  0
 33 19  1  0  0  0  0
 33 20  1  0  0  0  0
M  END

HMDB0030464
     RDKit          3D
Erythroskyrin
 66 68  0  0  0  0  0  0  0  0999 V2000
    8.5070    1.6207   -1.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1692    0.2143   -2.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6843    0.0130   -2.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2274   -0.2700   -0.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993   -1.1764   -0.9414 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5242   -2.2240   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4042   -1.7223    1.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2718   -1.2174    1.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1419   -0.7266    3.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0206   -0.2397    3.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326   -0.1547    2.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6887    0.3600    3.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5222    0.4576    2.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6478    0.9444    2.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8759    1.0359    2.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9810    1.5238    2.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2349    1.7254    1.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0933    2.2796    2.8236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8245    1.4638    0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3529    0.9500   -0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0723    0.4626   -0.7236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3631    0.8840   -1.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5344   -0.5642   -1.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0085   -1.4585   -0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4774   -0.6417   -3.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5159    1.4816   -0.9870 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7966    1.7282   -1.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2499    1.8308    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0655    2.3560    1.1303 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0067   -2.4113   -0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5681   -3.1093    0.6395 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4545   -0.9425   -0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5025   -0.7288   -1.2216 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3858    1.7324   -0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7895    2.2931   -2.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5525    1.8422   -2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7041   -0.0480   -3.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2484    0.9232   -2.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5462   -0.8893   -2.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9783    0.6661   -0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9296   -3.1097   -0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2457   -1.7510    1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4413   -1.1889    1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0257   -0.7691    3.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0193    0.1101    4.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368   -0.4681    1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7445    0.6883    4.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891    0.1087    1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6813    1.2960    3.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7662    0.6798    1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8826    1.8658    3.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4871    0.8581   -1.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9263    1.4530   -2.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5289   -0.9039   -2.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1764   -1.9404   -0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6766   -2.2487   -1.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6724   -0.9163   -0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2600   -1.6080   -3.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2269    0.2091   -3.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5252   -0.6420   -2.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2274    2.6998   -1.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7023    1.7400   -2.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5137    0.9390   -1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1705   -2.8559   -1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0106   -3.8674    0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6264   -0.6423    0.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 22 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
  6 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33  2  1  0
 32  4  1  0
 28 19  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 11 46  1  0
 12 47  1  0
 13 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 21 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 24 56  1  0
 24 57  1  0
 25 58  1  0
 25 59  1  0
 25 60  1  0
 27 61  1  0
 27 62  1  0
 27 63  1  0
 30 64  1  0
 31 65  1  0
 32 66  1  0
M  END


  Mrv0541 05061305142D          

 33 35  0  0  0  0            999 V2000
   -0.6044   -3.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2355   -2.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1492   -4.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7987   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3862   -1.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3862   -2.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7987   -0.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5612   -2.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3862    0.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487   -3.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5612    0.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -3.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1492   -3.0239    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
    2.9112   -3.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0862   -3.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8167   -3.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013   -3.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8167   -4.3339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -4.6358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937    2.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8562   -2.4693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8562   -5.3734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    1.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 17  3  1  0  0  0  0
 17 15  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 18  1  0  0  0  0
 22 16  1  0  0  0  0
 23 19  1  0  0  0  0
 24 21  2  0  0  0  0
 24 22  1  0  0  0  0
 25 20  1  0  0  0  0
 25 23  1  0  0  0  0
 26 21  1  0  0  0  0
 27  4  1  0  0  0  0
 27 22  1  0  0  0  0
 27 26  1  0  0  0  0
 28 18  2  0  0  0  0
 29 23  1  0  0  0  0
 30 24  1  0  0  0  0
 31 26  2  0  0  0  0
 32 17  1  0  0  0  0
 32 25  1  0  0  0  0
 33 19  1  0  0  0  0
 33 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030464

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1N(C)C(=O)C(C(=O)\C=C\C=C\C=C\C=C/C=C/C2OC3CC(C)OC3C2O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H33NO6/c1-16(2)22-24(30)21(26(31)27(22)4)18(28)13-11-9-7-5-6-8-10-12-14-19-23(29)25-20(33-19)15-17(3)32-25/h5-14,16-17,19-20,22-23,25,29-30H,15H2,1-4H3/b6-5+,9-7+,10-8-,13-11+,14-12+

> <INCHI_KEY>
UIINQEVAMDOHAP-DWGJBWOZSA-N

> <FORMULA>
C26H33NO6

> <MOLECULAR_WEIGHT>
455.5433

> <EXACT_MASS>
455.230787793

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
51.039114223302136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-3-[(2E,4E,6E,8Z,10E)-11-{3-hydroxy-5-methyl-hexahydrofuro[3,2-b]furan-2-yl}undeca-2,4,6,8,10-pentaenoyl]-1-methyl-5-(propan-2-yl)-2,5-dihydro-1H-pyrrol-2-one

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
2.5975113536666656

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.070148438877322

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.22306322751242647

> <JCHEM_PKA_STRONGEST_BASIC>
2.974818004518331

> <JCHEM_POLAR_SURFACE_AREA>
96.30000000000001

> <JCHEM_REFRACTIVITY>
132.51029999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-3-[(2E,4E,6E,8Z,10E)-11-{3-hydroxy-5-methyl-hexahydrofuro[3,2-b]furan-2-yl}undeca-2,4,6,8,10-pentaenoyl]-5-isopropyl-1-methyl-5H-pyrrol-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030464
     RDKit          3D
Erythroskyrin
 66 68  0  0  0  0  0  0  0  0999 V2000
    8.5070    1.6207   -1.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1692    0.2143   -2.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6843    0.0130   -2.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2274   -0.2700   -0.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993   -1.1764   -0.9414 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5242   -2.2240   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4042   -1.7223    1.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2718   -1.2174    1.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1419   -0.7266    3.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0206   -0.2397    3.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326   -0.1547    2.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6887    0.3600    3.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5222    0.4576    2.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6478    0.9444    2.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8759    1.0359    2.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9810    1.5238    2.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2349    1.7254    1.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0933    2.2796    2.8236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8245    1.4638    0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3529    0.9500   -0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0723    0.4626   -0.7236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3631    0.8840   -1.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5344   -0.5642   -1.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0085   -1.4585   -0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4774   -0.6417   -3.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5159    1.4816   -0.9870 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7966    1.7282   -1.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2499    1.8308    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0655    2.3560    1.1303 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0067   -2.4113   -0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5681   -3.1093    0.6395 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4545   -0.9425   -0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5025   -0.7288   -1.2216 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3858    1.7324   -0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7895    2.2931   -2.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5525    1.8422   -2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7041   -0.0480   -3.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2484    0.9232   -2.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5462   -0.8893   -2.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9783    0.6661   -0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9296   -3.1097   -0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2457   -1.7510    1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4413   -1.1889    1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0257   -0.7691    3.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0193    0.1101    4.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368   -0.4681    1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7445    0.6883    4.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891    0.1087    1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6813    1.2960    3.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7662    0.6798    1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8826    1.8658    3.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4871    0.8581   -1.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9263    1.4530   -2.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5289   -0.9039   -2.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1764   -1.9404   -0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6766   -2.2487   -1.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6724   -0.9163   -0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2600   -1.6080   -3.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2269    0.2091   -3.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5252   -0.6420   -2.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2274    2.6998   -1.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7023    1.7400   -2.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5137    0.9390   -1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1705   -2.8559   -1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0106   -3.8674    0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6264   -0.6423    0.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 22 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
  6 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33  2  1  0
 32  4  1  0
 28 19  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 11 46  1  0
 12 47  1  0
 13 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 21 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 24 56  1  0
 24 57  1  0
 25 58  1  0
 25 59  1  0
 25 60  1  0
 27 61  1  0
 27 62  1  0
 27 63  1  0
 30 64  1  0
 31 65  1  0
 32 66  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.128  -6.271   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.440  -4.113   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.075   2.016   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.279  -8.995   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.824  -3.319   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.054  -1.985   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.054  -4.652   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.824  -0.651   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.514  -4.652   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.054   0.682   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.744  -5.986   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.514   0.682   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.204  -5.986   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.744   2.016   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.279  -5.645   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.465   2.016   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.434  -7.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.204   2.016   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.835   1.246   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.894  -7.320   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.525  -6.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.299   3.262   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.989  -6.074   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.835   2.786   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.989  -8.566   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       1.525  -8.090   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0       6.204  -8.653   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.775   4.726   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       3.465  -4.609   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.465 -10.030   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.370   3.262   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.299   0.770   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   16                                                            
CONECT    3   17                                                            
CONECT    4   27                                                            
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   18                                                       
CONECT   14   12   19                                                       
CONECT   15   17   20                                                       
CONECT   16    1    2   22                                                  
CONECT   17    3   15   32                                                  
CONECT   18   13   21   28                                                  
CONECT   19   14   23   33                                                  
CONECT   20   15   25   33                                                  
CONECT   21   18   24   26                                                  
CONECT   22   16   24   27                                                  
CONECT   23   19   25   29                                                  
CONECT   24   21   22   30                                                  
CONECT   25   20   23   32                                                  
CONECT   26   21   27   31                                                  
CONECT   27    4   22   26                                                  
CONECT   28   18                                                            
CONECT   29   23                                                            
CONECT   30   24                                                            
CONECT   31   26                                                            
CONECT   32   17   25                                                       
CONECT   33   19   20                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   70    0
END

COMPND    HMDB0030464
HETATM    1  C1  UNL     1       8.507   1.621  -1.736  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.169   0.214  -2.156  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.684   0.013  -2.368  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.227  -0.270  -0.939  1.00  0.00           C  
HETATM    5  O1  UNL     1       5.199  -1.176  -0.941  1.00  0.00           O  
HETATM    6  C5  UNL     1       5.524  -2.224  -0.093  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.404  -1.722   1.298  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.272  -1.217   1.779  1.00  0.00           C  
HETATM    9  C8  UNL     1       4.142  -0.727   3.128  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.021  -0.240   3.566  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.833  -0.155   2.744  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.689   0.360   3.243  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.522   0.458   2.438  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.648   0.944   2.872  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.876   1.036   2.033  1.00  0.00           C  
HETATM   16  C15 UNL     1      -3.981   1.524   2.488  1.00  0.00           C  
HETATM   17  C16 UNL     1      -5.235   1.725   1.954  1.00  0.00           C  
HETATM   18  O2  UNL     1      -6.093   2.280   2.824  1.00  0.00           O  
HETATM   19  C17 UNL     1      -5.824   1.464   0.647  1.00  0.00           C  
HETATM   20  C18 UNL     1      -5.353   0.950  -0.441  1.00  0.00           C  
HETATM   21  O3  UNL     1      -4.072   0.463  -0.724  1.00  0.00           O  
HETATM   22  C19 UNL     1      -6.363   0.884  -1.532  1.00  0.00           C  
HETATM   23  C20 UNL     1      -6.534  -0.564  -1.968  1.00  0.00           C  
HETATM   24  C21 UNL     1      -7.009  -1.458  -0.869  1.00  0.00           C  
HETATM   25  C22 UNL     1      -7.477  -0.642  -3.130  1.00  0.00           C  
HETATM   26  N1  UNL     1      -7.516   1.482  -0.987  1.00  0.00           N  
HETATM   27  C23 UNL     1      -8.797   1.728  -1.656  1.00  0.00           C  
HETATM   28  C24 UNL     1      -7.250   1.831   0.343  1.00  0.00           C  
HETATM   29  O4  UNL     1      -8.065   2.356   1.130  1.00  0.00           O  
HETATM   30  C25 UNL     1       7.007  -2.411  -0.407  1.00  0.00           C  
HETATM   31  O5  UNL     1       7.568  -3.109   0.640  1.00  0.00           O  
HETATM   32  C26 UNL     1       7.455  -0.943  -0.373  1.00  0.00           C  
HETATM   33  O6  UNL     1       8.503  -0.729  -1.222  1.00  0.00           O  
HETATM   34  H1  UNL     1       8.386   1.732  -0.632  1.00  0.00           H  
HETATM   35  H2  UNL     1       7.789   2.293  -2.277  1.00  0.00           H  
HETATM   36  H3  UNL     1       9.553   1.842  -2.031  1.00  0.00           H  
HETATM   37  H4  UNL     1       8.704  -0.048  -3.107  1.00  0.00           H  
HETATM   38  H5  UNL     1       6.248   0.923  -2.779  1.00  0.00           H  
HETATM   39  H6  UNL     1       6.546  -0.889  -2.996  1.00  0.00           H  
HETATM   40  H7  UNL     1       5.978   0.666  -0.416  1.00  0.00           H  
HETATM   41  H8  UNL     1       4.930  -3.110  -0.292  1.00  0.00           H  
HETATM   42  H9  UNL     1       6.246  -1.751   1.977  1.00  0.00           H  
HETATM   43  H10 UNL     1       3.441  -1.189   1.110  1.00  0.00           H  
HETATM   44  H11 UNL     1       5.026  -0.769   3.802  1.00  0.00           H  
HETATM   45  H12 UNL     1       3.019   0.110   4.610  1.00  0.00           H  
HETATM   46  H13 UNL     1       1.737  -0.468   1.721  1.00  0.00           H  
HETATM   47  H14 UNL     1       0.744   0.688   4.273  1.00  0.00           H  
HETATM   48  H15 UNL     1      -0.489   0.109   1.421  1.00  0.00           H  
HETATM   49  H16 UNL     1      -1.681   1.296   3.890  1.00  0.00           H  
HETATM   50  H17 UNL     1      -2.766   0.680   1.065  1.00  0.00           H  
HETATM   51  H18 UNL     1      -3.883   1.866   3.597  1.00  0.00           H  
HETATM   52  H19 UNL     1      -3.487   0.858  -1.443  1.00  0.00           H  
HETATM   53  H20 UNL     1      -5.926   1.453  -2.395  1.00  0.00           H  
HETATM   54  H21 UNL     1      -5.529  -0.904  -2.327  1.00  0.00           H  
HETATM   55  H22 UNL     1      -6.176  -1.940  -0.309  1.00  0.00           H  
HETATM   56  H23 UNL     1      -7.677  -2.249  -1.319  1.00  0.00           H  
HETATM   57  H24 UNL     1      -7.672  -0.916  -0.138  1.00  0.00           H  
HETATM   58  H25 UNL     1      -7.260  -1.608  -3.649  1.00  0.00           H  
HETATM   59  H26 UNL     1      -7.227   0.209  -3.822  1.00  0.00           H  
HETATM   60  H27 UNL     1      -8.525  -0.642  -2.843  1.00  0.00           H  
HETATM   61  H28 UNL     1      -9.227   2.700  -1.328  1.00  0.00           H  
HETATM   62  H29 UNL     1      -8.702   1.740  -2.755  1.00  0.00           H  
HETATM   63  H30 UNL     1      -9.514   0.939  -1.374  1.00  0.00           H  
HETATM   64  H31 UNL     1       7.171  -2.856  -1.390  1.00  0.00           H  
HETATM   65  H32 UNL     1       7.011  -3.867   0.942  1.00  0.00           H  
HETATM   66  H33 UNL     1       7.626  -0.642   0.675  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   33   37
CONECT    3    4   38   39
CONECT    4    5   32   40
CONECT    5    6
CONECT    6    7   30   41
CONECT    7    8    8   42
CONECT    8    9   43
CONECT    9   10   10   44
CONECT   10   11   45
CONECT   11   12   12   46
CONECT   12   13   47
CONECT   13   14   14   48
CONECT   14   15   49
CONECT   15   16   16   50
CONECT   16   17   51
CONECT   17   18   18   19
CONECT   19   20   20   28
CONECT   20   21   22
CONECT   21   52
CONECT   22   23   26   53
CONECT   23   24   25   54
CONECT   24   55   56   57
CONECT   25   58   59   60
CONECT   26   27   28
CONECT   27   61   62   63
CONECT   28   29   29
CONECT   30   31   32   64
CONECT   31   65
CONECT   32   33   66
END

HMDB0030464
     RDKit          3D
Erythroskyrin
 66 68  0  0  0  0  0  0  0  0999 V2000
    8.5070    1.6207   -1.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1692    0.2143   -2.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6843    0.0130   -2.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2274   -0.2700   -0.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993   -1.1764   -0.9414 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5242   -2.2240   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4042   -1.7223    1.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2718   -1.2174    1.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1419   -0.7266    3.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0206   -0.2397    3.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326   -0.1547    2.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6887    0.3600    3.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5222    0.4576    2.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6478    0.9444    2.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8759    1.0359    2.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9810    1.5238    2.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2349    1.7254    1.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0933    2.2796    2.8236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8245    1.4638    0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3529    0.9500   -0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0723    0.4626   -0.7236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3631    0.8840   -1.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5344   -0.5642   -1.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0085   -1.4585   -0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4774   -0.6417   -3.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5159    1.4816   -0.9870 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7966    1.7282   -1.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2499    1.8308    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0655    2.3560    1.1303 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0067   -2.4113   -0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5681   -3.1093    0.6395 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4545   -0.9425   -0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5025   -0.7288   -1.2216 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3858    1.7324   -0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7895    2.2931   -2.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5525    1.8422   -2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7041   -0.0480   -3.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2484    0.9232   -2.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5462   -0.8893   -2.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9783    0.6661   -0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9296   -3.1097   -0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2457   -1.7510    1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4413   -1.1889    1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0257   -0.7691    3.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0193    0.1101    4.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368   -0.4681    1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7445    0.6883    4.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891    0.1087    1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6813    1.2960    3.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7662    0.6798    1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8826    1.8658    3.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4871    0.8581   -1.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9263    1.4530   -2.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5289   -0.9039   -2.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1764   -1.9404   -0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6766   -2.2487   -1.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6724   -0.9163   -0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2600   -1.6080   -3.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2269    0.2091   -3.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5252   -0.6420   -2.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2274    2.6998   -1.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7023    1.7400   -2.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5137    0.9390   -1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1705   -2.8559   -1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0106   -3.8674    0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6264   -0.6423    0.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 22 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
  6 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33  2  1  0
 32  4  1  0
 28 19  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 11 46  1  0
 12 47  1  0
 13 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 21 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 24 56  1  0
 24 57  1  0
 25 58  1  0
 25 59  1  0
 25 60  1  0
 27 61  1  0
 27 62  1  0
 27 63  1  0
 30 64  1  0
 31 65  1  0
 32 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Erythroskyrin (sodium salt)	HMDB
Erythroskyrine	HMDB

Chemical Formula

C₂₆H₃₃NO₆

Average Molecular Weight

455.5433

Monoisotopic Molecular Weight

455.230787793

IUPAC Name

4-hydroxy-3-[(2E,4E,6E,8Z,10E)-11-{3-hydroxy-5-methyl-hexahydrofuro[3,2-b]furan-2-yl}undeca-2,4,6,8,10-pentaenoyl]-1-methyl-5-(propan-2-yl)-2,5-dihydro-1H-pyrrol-2-one

Traditional Name

4-hydroxy-3-[(2E,4E,6E,8Z,10E)-11-{3-hydroxy-5-methyl-hexahydrofuro[3,2-b]furan-2-yl}undeca-2,4,6,8,10-pentaenoyl]-5-isopropyl-1-methyl-5H-pyrrol-2-one

CAS Registry Number

4987-27-3

SMILES

CC(C)C1N(C)C(=O)C(C(=O)\C=C\C=C\C=C\C=C/C=C/C2OC3CC(C)OC3C2O)=C1O

InChI Identifier

InChI=1S/C26H33NO6/c1-16(2)22-24(30)21(26(31)27(22)4)18(28)13-11-9-7-5-6-8-10-12-14-19-23(29)25-20(33-19)15-17(3)32-25/h5-14,16-17,19-20,22-23,25,29-30H,15H2,1-4H3/b6-5+,9-7+,10-8-,13-11+,14-12+

InChI Key

UIINQEVAMDOHAP-DWGJBWOZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furofurans. These are organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furofurans

Sub Class

Not Available

Direct Parent

Furofurans

Alternative Parents

Substituents

Furofuran
Monosaccharide
Acryloyl-group
Enone
Vinylogous acid
Alpha,beta-unsaturated ketone
Tetrahydrofuran
Tertiary carboxylic acid amide
Pyrroline
Carboxamide group
Ketone
Lactam
Secondary alcohol
Carboxylic acid derivative
Dialkyl ether
Enol
Ether
Oxacycle
Azacycle
Carbonyl group
Organopnictogen compound
Alcohol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0030464)
Cell membrane (HMDB: HMDB0030464)

Source

Endogenous

Endogenous (HMDB: HMDB0030464)

Exogenous

Food

Food (HMDB: HMDB0030464)

Exogenous (HMDB: HMDB0030464)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	130 - 133 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.023 g/L	ALOGPS
logP	3.3	ALOGPS
logP	2.6	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	-0.22	ChemAxon
pKa (Strongest Basic)	2.97	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	96.3 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	132.51 m³·mol⁻¹	ChemAxon
Polarizability	51.04 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	199.775	30932474
DeepCCS	[M-H]-	197.379	30932474
DeepCCS	[M-2H]-	230.54	30932474
DeepCCS	[M+Na]+	205.687	30932474
AllCCS	[M+H]+	222.4	32859911
AllCCS	[M+H-H2O]+	219.9	32859911
AllCCS	[M+NH4]+	224.7	32859911
AllCCS	[M+Na]+	225.3	32859911
AllCCS	[M-H]-	218.6	32859911
AllCCS	[M+Na-2H]-	221.2	32859911
AllCCS	[M+HCOO]-	224.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.31 minutes	32390414
Predicted by Siyang on May 30, 2022	17.9974 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.84 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3206.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	304.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	185.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	187.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	177.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	835.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	490.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	88.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1637.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	617.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1699.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	512.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	496.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	207.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	223.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Erythroskyrin	CC(C)C1N(C)C(=O)C(C(=O)\C=C\C=C\C=C\C=C/C=C/C2OC3CC(C)OC3C2O)=C1O	5381.8	Standard polar	33892256
Erythroskyrin	CC(C)C1N(C)C(=O)C(C(=O)\C=C\C=C\C=C\C=C/C=C/C2OC3CC(C)OC3C2O)=C1O	3649.8	Standard non polar	33892256
Erythroskyrin	CC(C)C1N(C)C(=O)C(C(=O)\C=C\C=C\C=C\C=C/C=C/C2OC3CC(C)OC3C2O)=C1O	3808.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Erythroskyrin,1TMS,isomer #1	CC1CC2OC(/C=C/C=C\C=C\C=C\C=C\C(=O)C3=C(O)C(C(C)C)N(C)C3=O)C(O[Si](C)(C)C)C2O1	3658.4	Semi standard non polar	33892256
Erythroskyrin,1TMS,isomer #2	CC1CC2OC(/C=C/C=C\C=C\C=C\C=C\C(=O)C3=C(O[Si](C)(C)C)C(C(C)C)N(C)C3=O)C(O)C2O1	3609.2	Semi standard non polar	33892256
Erythroskyrin,2TMS,isomer #1	CC1CC2OC(/C=C/C=C\C=C\C=C\C=C\C(=O)C3=C(O[Si](C)(C)C)C(C(C)C)N(C)C3=O)C(O[Si](C)(C)C)C2O1	3607.4	Semi standard non polar	33892256
Erythroskyrin,1TBDMS,isomer #1	CC1CC2OC(/C=C/C=C\C=C\C=C\C=C\C(=O)C3=C(O)C(C(C)C)N(C)C3=O)C(O[Si](C)(C)C(C)(C)C)C2O1	3874.1	Semi standard non polar	33892256
Erythroskyrin,1TBDMS,isomer #2	CC1CC2OC(/C=C/C=C\C=C\C=C\C=C\C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C(C)C)N(C)C3=O)C(O)C2O1	3829.5	Semi standard non polar	33892256
Erythroskyrin,2TBDMS,isomer #1	CC1CC2OC(/C=C/C=C\C=C\C=C\C=C\C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C(C)C)N(C)C3=O)C(O[Si](C)(C)C(C)(C)C)C2O1	4020.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Erythroskyrin GC-MS (Non-derivatized) - 70eV, Positive	splash10-08i0-9314300000-a60e187123ceeef2ab3b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythroskyrin GC-MS (2 TMS) - 70eV, Positive	splash10-053r-9302740000-dec92268250fe3078ebd	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythroskyrin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythroskyrin 10V, Positive-QTOF	splash10-0a4i-0121900000-c1cb69cc80d7d5e2c092	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythroskyrin 20V, Positive-QTOF	splash10-0a59-0593300000-975a6920db9da23aadf3	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythroskyrin 40V, Positive-QTOF	splash10-004r-9525300000-b299d22256b7648ecdfe	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythroskyrin 10V, Negative-QTOF	splash10-0udi-1900600000-3ac068131e194ef477ed	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythroskyrin 20V, Negative-QTOF	splash10-0udi-1901200000-86323f3370c189b8e5e8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythroskyrin 40V, Negative-QTOF	splash10-053r-9100000000-78c68deec0f0a5ade682	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythroskyrin 10V, Negative-QTOF	splash10-0udi-0300900000-8c78537a991a414cf861	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythroskyrin 20V, Negative-QTOF	splash10-0uea-1517900000-fd4cfd968e95c09a0b6d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythroskyrin 40V, Negative-QTOF	splash10-01ox-9888100000-e198a8548061e21cda55	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythroskyrin 10V, Positive-QTOF	splash10-0a4i-0002900000-0dfed757f1e6cc81a4f9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythroskyrin 20V, Positive-QTOF	splash10-0a4i-8889600000-6df731064b4ce096e918	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythroskyrin 40V, Positive-QTOF	splash10-05gi-1950000000-67274d589f1e83d79659	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002333

KNApSAcK ID

Not Available

Chemspider ID

35013203

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Erythroskyrin (HMDB0030464)

MOL for HMDB0030464 (Erythroskyrin)

3D MOL for HMDB0030464 (Erythroskyrin)

3D SDF for HMDB0030464 (Erythroskyrin)

3D-SDF for HMDB0030464 (Erythroskyrin)

PDB for HMDB0030464 (Erythroskyrin)

3D PDB for HMDB0030464 (Erythroskyrin)

SMILES for HMDB0030464 (Erythroskyrin)

INCHI for HMDB0030464 (Erythroskyrin)

Structure for HMDB0030464 (Erythroskyrin)

3D Structure for HMDB0030464 (Erythroskyrin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra