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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:46:42 UTC

Update Date

2022-03-07 02:53:57 UTC

HMDB ID

HMDB0034003

Secondary Accession Numbers

HMDB34003

Metabolite Identification

Common Name

Erythrabyssin II

Description

Erythrabyssin II belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids. Thus, erythrabyssin II is considered to be a flavonoid. Erythrabyssin II has been detected, but not quantified in, pulses. This could make erythrabyssin II a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Erythrabyssin II.

Structure

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


  Mrv0541 05061307292D          

 29 32  0  0  0  0            999 V2000
    7.8559   -3.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6613   -4.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4921   -5.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0647   -5.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5796   -3.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372   -4.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7559   -3.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431   -3.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5275   -1.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4796   -2.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -1.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1217   -0.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0322   -3.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7980   -4.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -2.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9548   -1.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823   -2.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0270   -2.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7507   -1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883   -2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6743   -1.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3980   -1.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9156   -2.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2033   -2.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2450   -2.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4979   -1.8789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9453   -0.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6872   -2.7111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  2  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  5  2  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15  6  2  0  0  0  0
 16  7  1  0  0  0  0
 16 11  2  0  0  0  0
 17  9  1  0  0  0  0
 18  8  1  0  0  0  0
 19 11  1  0  0  0  0
 20 13  1  0  0  0  0
 20 17  1  0  0  0  0
 21 10  1  0  0  0  0
 21 18  2  0  0  0  0
 22 12  2  0  0  0  0
 22 16  1  0  0  0  0
 23 12  1  0  0  0  0
 23 19  2  0  0  0  0
 24 17  2  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28 13  1  0  0  0  0
 28 23  1  0  0  0  0
 29 24  1  0  0  0  0
 29 25  1  0  0  0  0
M  END

HMDB0034003
     RDKit          3D
Erythrabyssin II
 57 60  0  0  0  0  0  0  0  0999 V2000
    7.1306    1.2781    1.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2164    1.8531    0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8134    2.8659   -0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9479    1.5497    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1785    0.5882    1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4387   -0.4210    0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0618   -0.2244    0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3571   -1.1303   -0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9860   -2.2327   -1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3324   -2.4571   -1.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0582   -1.5114   -0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4171   -1.7427   -0.1401 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977   -3.1275   -1.9017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585   -3.4330   -1.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5733   -2.4907   -0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0047   -2.2477   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1355   -3.0727   -0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3742   -2.5301   -0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5351   -1.1973    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8157   -0.6695    0.3349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4107   -0.4082    0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702    1.0286    0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9008    1.3792    1.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7295    2.2310    0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3697    2.9436   -0.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0519    2.5088    1.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -0.8991   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8477   -0.3173    0.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1012   -1.0911   -0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7277    0.4563    0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6059    0.8699    2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8608    2.0490    1.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2311    3.7358   -0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6918    2.3741   -1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0890    3.2059   -1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    2.0493   -0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8741    0.0131    1.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4769    1.1628    1.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342    0.6183    0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8482   -3.3049   -1.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665   -1.1778    0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8453   -3.3790   -2.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1692   -4.4789   -1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0604   -2.7656    0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9786   -4.1242   -0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2405   -3.1935   -0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6392   -1.2192    0.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7926    1.2820    1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4022    1.5929   -0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1992    0.8746    1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4774    2.2717   -1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0731    3.7844   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3560    3.4000   -0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9644    2.5559    2.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7888    1.7089    0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4245    3.5084    0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3514   -0.8927   -1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 21 27  2  0
 27 28  1  0
 28 29  1  0
 11  6  1  0
 29 15  1  0
 29  8  1  0
 27 16  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  7 39  1  0
 10 40  1  0
 12 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 17 45  1  0
 18 46  1  0
 20 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 25 51  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  0
 26 55  1  0
 26 56  1  0
 29 57  1  0
M  END


  Mrv0541 05061307292D          

 29 32  0  0  0  0            999 V2000
    7.8559   -3.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6613   -4.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4921   -5.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0647   -5.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5796   -3.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372   -4.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7559   -3.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431   -3.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5275   -1.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4796   -2.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -1.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1217   -0.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0322   -3.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7980   -4.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -2.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9548   -1.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823   -2.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0270   -2.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7507   -1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883   -2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6743   -1.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3980   -1.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9156   -2.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2033   -2.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2450   -2.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4979   -1.8789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9453   -0.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6872   -2.7111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  2  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  5  2  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15  6  2  0  0  0  0
 16  7  1  0  0  0  0
 16 11  2  0  0  0  0
 17  9  1  0  0  0  0
 18  8  1  0  0  0  0
 19 11  1  0  0  0  0
 20 13  1  0  0  0  0
 20 17  1  0  0  0  0
 21 10  1  0  0  0  0
 21 18  2  0  0  0  0
 22 12  2  0  0  0  0
 22 16  1  0  0  0  0
 23 12  1  0  0  0  0
 23 19  2  0  0  0  0
 24 17  2  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28 13  1  0  0  0  0
 28 23  1  0  0  0  0
 29 24  1  0  0  0  0
 29 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034003

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=CC2=C(OCC3C2OC2=C3C=CC(O)=C2CC=C(C)C)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H28O4/c1-14(2)5-7-16-11-19-23(12-22(16)27)28-13-20-17-9-10-21(26)18(8-6-15(3)4)24(17)29-25(19)20/h5-6,9-12,20,25-27H,7-8,13H2,1-4H3

> <INCHI_KEY>
LDKAMVCGTURXMH-UHFFFAOYSA-N

> <FORMULA>
C25H28O4

> <MOLECULAR_WEIGHT>
392.4874

> <EXACT_MASS>
392.198759384

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
44.91218058058664

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,15-bis(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,14-diol

> <ALOGPS_LOGP>
5.27

> <JCHEM_LOGP>
5.820463339000002

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.596721235905017

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.983679514979855

> <JCHEM_PKA_STRONGEST_BASIC>
-4.592430919256005

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
117.06439999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
erythrabyssin II

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034003
     RDKit          3D
Erythrabyssin II
 57 60  0  0  0  0  0  0  0  0999 V2000
    7.1306    1.2781    1.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2164    1.8531    0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8134    2.8659   -0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9479    1.5497    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1785    0.5882    1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4387   -0.4210    0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0618   -0.2244    0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3571   -1.1303   -0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9860   -2.2327   -1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3324   -2.4571   -1.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0582   -1.5114   -0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4171   -1.7427   -0.1401 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977   -3.1275   -1.9017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585   -3.4330   -1.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5733   -2.4907   -0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0047   -2.2477   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1355   -3.0727   -0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3742   -2.5301   -0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5351   -1.1973    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8157   -0.6695    0.3349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4107   -0.4082    0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702    1.0286    0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9008    1.3792    1.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7295    2.2310    0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3697    2.9436   -0.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0519    2.5088    1.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -0.8991   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8477   -0.3173    0.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1012   -1.0911   -0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7277    0.4563    0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6059    0.8699    2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8608    2.0490    1.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2311    3.7358   -0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6918    2.3741   -1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0890    3.2059   -1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    2.0493   -0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8741    0.0131    1.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4769    1.1628    1.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342    0.6183    0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8482   -3.3049   -1.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665   -1.1778    0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8453   -3.3790   -2.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1692   -4.4789   -1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0604   -2.7656    0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9786   -4.1242   -0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2405   -3.1935   -0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6392   -1.2192    0.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7926    1.2820    1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4022    1.5929   -0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1992    0.8746    1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4774    2.2717   -1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0731    3.7844   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3560    3.4000   -0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9644    2.5559    2.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7888    1.7089    0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4245    3.5084    0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3514   -0.8927   -1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 21 27  2  0
 27 28  1  0
 28 29  1  0
 11  6  1  0
 29 15  1  0
 29  8  1  0
 27 16  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  7 39  1  0
 10 40  1  0
 12 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 17 45  1  0
 18 46  1  0
 20 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 25 51  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  0
 26 55  1  0
 26 56  1  0
 29 57  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      14.664  -7.370   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.434  -8.833   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.652  -9.963   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.987  -9.836   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.282  -6.170   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.429  -7.592   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.744  -6.258   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.134  -6.760   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.353  -2.145   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.985  -2.851   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.362  -5.059   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.747  -2.308   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.827  -1.196   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.127  -7.458   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.356  -9.130   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.899  -4.971   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.649  -2.978   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.207  -5.221   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.517  -3.771   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.135  -2.572   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.911  -4.389   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.592  -3.595   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.210  -2.396   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.576  -4.516   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.979  -3.859   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.457  -5.095   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      12.129  -3.507   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       7.365  -1.108   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.016  -5.061   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4   15                                                            
CONECT    5    7   14                                                       
CONECT    6    8   15                                                       
CONECT    7    5   16                                                       
CONECT    8    6   18                                                       
CONECT    9   10   17                                                       
CONECT   10    9   21                                                       
CONECT   11   16   19                                                       
CONECT   12   22   23                                                       
CONECT   13   20   28                                                       
CONECT   14    1    2    5                                                  
CONECT   15    3    4    6                                                  
CONECT   16    7   11   22                                                  
CONECT   17    9   20   24                                                  
CONECT   18    8   21   24                                                  
CONECT   19   11   23   25                                                  
CONECT   20   13   17   25                                                  
CONECT   21   10   18   26                                                  
CONECT   22   12   16   27                                                  
CONECT   23   12   19   28                                                  
CONECT   24   17   18   29                                                  
CONECT   25   19   20   29                                                  
CONECT   26   21                                                            
CONECT   27   22                                                            
CONECT   28   13   23                                                       
CONECT   29   24   25                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0034003
HETATM    1  C1  UNL     1       7.131   1.278   1.315  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.216   1.853   0.320  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.813   2.866  -0.627  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.948   1.550   0.207  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.178   0.588   1.030  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.439  -0.421   0.261  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.062  -0.224   0.091  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.357  -1.130  -0.623  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.986  -2.233  -1.177  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.332  -2.457  -1.031  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.058  -1.511  -0.287  1.00  0.00           C  
HETATM   12  O1  UNL     1       5.417  -1.743  -0.140  1.00  0.00           O  
HETATM   13  O2  UNL     1       1.198  -3.127  -1.902  1.00  0.00           O  
HETATM   14  C12 UNL     1      -0.158  -3.433  -1.542  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.573  -2.491  -0.479  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.005  -2.248  -0.318  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.136  -3.073  -0.406  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.374  -2.530  -0.187  1.00  0.00           C  
HETATM   19  C17 UNL     1      -4.535  -1.197   0.116  1.00  0.00           C  
HETATM   20  O3  UNL     1      -5.816  -0.669   0.335  1.00  0.00           O  
HETATM   21  C18 UNL     1      -3.411  -0.408   0.196  1.00  0.00           C  
HETATM   22  C19 UNL     1      -3.570   1.029   0.526  1.00  0.00           C  
HETATM   23  C20 UNL     1      -4.901   1.379   1.049  1.00  0.00           C  
HETATM   24  C21 UNL     1      -5.730   2.231   0.504  1.00  0.00           C  
HETATM   25  C22 UNL     1      -5.370   2.944  -0.748  1.00  0.00           C  
HETATM   26  C23 UNL     1      -7.052   2.509   1.120  1.00  0.00           C  
HETATM   27  C24 UNL     1      -2.135  -0.899  -0.014  1.00  0.00           C  
HETATM   28  O4  UNL     1      -0.848  -0.317   0.007  1.00  0.00           O  
HETATM   29  C25 UNL     1      -0.101  -1.091  -0.904  1.00  0.00           C  
HETATM   30  H1  UNL     1       7.728   0.456   0.817  1.00  0.00           H  
HETATM   31  H2  UNL     1       6.606   0.870   2.195  1.00  0.00           H  
HETATM   32  H3  UNL     1       7.861   2.049   1.684  1.00  0.00           H  
HETATM   33  H4  UNL     1       7.231   3.736  -0.076  1.00  0.00           H  
HETATM   34  H5  UNL     1       7.692   2.374  -1.129  1.00  0.00           H  
HETATM   35  H6  UNL     1       6.089   3.206  -1.367  1.00  0.00           H  
HETATM   36  H7  UNL     1       4.334   2.049  -0.588  1.00  0.00           H  
HETATM   37  H8  UNL     1       4.874   0.013   1.711  1.00  0.00           H  
HETATM   38  H9  UNL     1       3.477   1.163   1.677  1.00  0.00           H  
HETATM   39  H10 UNL     1       1.534   0.618   0.504  1.00  0.00           H  
HETATM   40  H11 UNL     1       3.848  -3.305  -1.450  1.00  0.00           H  
HETATM   41  H12 UNL     1       6.067  -1.178   0.360  1.00  0.00           H  
HETATM   42  H13 UNL     1      -0.845  -3.379  -2.389  1.00  0.00           H  
HETATM   43  H14 UNL     1      -0.169  -4.479  -1.123  1.00  0.00           H  
HETATM   44  H15 UNL     1      -0.060  -2.766   0.467  1.00  0.00           H  
HETATM   45  H16 UNL     1      -2.979  -4.124  -0.647  1.00  0.00           H  
HETATM   46  H17 UNL     1      -5.240  -3.194  -0.261  1.00  0.00           H  
HETATM   47  H18 UNL     1      -6.639  -1.219   0.284  1.00  0.00           H  
HETATM   48  H19 UNL     1      -2.793   1.282   1.257  1.00  0.00           H  
HETATM   49  H20 UNL     1      -3.402   1.593  -0.427  1.00  0.00           H  
HETATM   50  H21 UNL     1      -5.199   0.875   1.971  1.00  0.00           H  
HETATM   51  H22 UNL     1      -5.477   2.272  -1.618  1.00  0.00           H  
HETATM   52  H23 UNL     1      -6.073   3.784  -0.892  1.00  0.00           H  
HETATM   53  H24 UNL     1      -4.356   3.400  -0.688  1.00  0.00           H  
HETATM   54  H25 UNL     1      -6.964   2.556   2.238  1.00  0.00           H  
HETATM   55  H26 UNL     1      -7.789   1.709   0.914  1.00  0.00           H  
HETATM   56  H27 UNL     1      -7.425   3.508   0.818  1.00  0.00           H  
HETATM   57  H28 UNL     1      -0.351  -0.893  -1.945  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    4    4
CONECT    3   33   34   35
CONECT    4    5   36
CONECT    5    6   37   38
CONECT    6    7    7   11
CONECT    7    8   39
CONECT    8    9    9   29
CONECT    9   10   13
CONECT   10   11   11   40
CONECT   11   12
CONECT   12   41
CONECT   13   14
CONECT   14   15   42   43
CONECT   15   16   29   44
CONECT   16   17   17   27
CONECT   17   18   45
CONECT   18   19   19   46
CONECT   19   20   21
CONECT   20   47
CONECT   21   22   27   27
CONECT   22   23   48   49
CONECT   23   24   24   50
CONECT   24   25   26
CONECT   25   51   52   53
CONECT   26   54   55   56
CONECT   27   28
CONECT   28   29
CONECT   29   57
END

HMDB0034003
     RDKit          3D
Erythrabyssin II
 57 60  0  0  0  0  0  0  0  0999 V2000
    7.1306    1.2781    1.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2164    1.8531    0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8134    2.8659   -0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9479    1.5497    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1785    0.5882    1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4387   -0.4210    0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0618   -0.2244    0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3571   -1.1303   -0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9860   -2.2327   -1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3324   -2.4571   -1.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0582   -1.5114   -0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4171   -1.7427   -0.1401 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977   -3.1275   -1.9017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585   -3.4330   -1.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5733   -2.4907   -0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0047   -2.2477   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1355   -3.0727   -0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3742   -2.5301   -0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5351   -1.1973    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8157   -0.6695    0.3349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4107   -0.4082    0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702    1.0286    0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9008    1.3792    1.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7295    2.2310    0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3697    2.9436   -0.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0519    2.5088    1.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -0.8991   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8477   -0.3173    0.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1012   -1.0911   -0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7277    0.4563    0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6059    0.8699    2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8608    2.0490    1.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2311    3.7358   -0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6918    2.3741   -1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0890    3.2059   -1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    2.0493   -0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8741    0.0131    1.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4769    1.1628    1.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342    0.6183    0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8482   -3.3049   -1.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665   -1.1778    0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8453   -3.3790   -2.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1692   -4.4789   -1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0604   -2.7656    0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9786   -4.1242   -0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2405   -3.1935   -0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6392   -1.2192    0.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7926    1.2820    1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4022    1.5929   -0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1992    0.8746    1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4774    2.2717   -1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0731    3.7844   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3560    3.4000   -0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9644    2.5559    2.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7888    1.7089    0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4245    3.5084    0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3514   -0.8927   -1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 21 27  2  0
 27 28  1  0
 28 29  1  0
 11  6  1  0
 29 15  1  0
 29  8  1  0
 27 16  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  7 39  1  0
 10 40  1  0
 12 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 17 45  1  0
 18 46  1  0
 20 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 25 51  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  0
 26 55  1  0
 26 56  1  0
 29 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(3-bromo-1,2-Thiazol-4-yl)propanal	HMDB

Chemical Formula

C₂₅H₂₈O₄

Average Molecular Weight

392.4874

Monoisotopic Molecular Weight

392.198759384

IUPAC Name

4,15-bis(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,14-diol

Traditional Name

erythrabyssin II

CAS Registry Number

77263-06-0

SMILES

CC(C)=CCC1=CC2=C(OCC3C2OC2=C3C=CC(O)=C2CC=C(C)C)C=C1O

InChI Identifier

InChI=1S/C25H28O4/c1-14(2)5-7-16-11-19-23(12-22(16)27)28-13-20-17-9-10-21(26)18(8-6-15(3)4)24(17)29-25(19)20/h5-6,9-12,20,25-27H,7-8,13H2,1-4H3

InChI Key

LDKAMVCGTURXMH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Furanoisoflavonoids

Direct Parent

Pterocarpans

Alternative Parents

Substituents

Isoflavanol
Pterocarpan
Isoflavan
Chromane
Benzopyran
1-benzopyran
Benzofuran
Coumaran
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Ether
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Pterocarpans (LMPK12070019 )

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0057 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0027 g/L	ALOGPS
logP	5.27	ALOGPS
logP	5.82	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	8.98	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.92 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	117.06 m³·mol⁻¹	ChemAxon
Polarizability	44.91 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	195.702	31661259
DarkChem	[M-H]-	192.006	31661259
DeepCCS	[M+H]+	192.832	30932474
DeepCCS	[M-H]-	190.436	30932474
DeepCCS	[M-2H]-	224.766	30932474
DeepCCS	[M+Na]+	199.993	30932474
AllCCS	[M+H]+	200.6	32859911
AllCCS	[M+H-H2O]+	197.8	32859911
AllCCS	[M+NH4]+	203.2	32859911
AllCCS	[M+Na]+	204.0	32859911
AllCCS	[M-H]-	197.7	32859911
AllCCS	[M+Na-2H]-	197.6	32859911
AllCCS	[M+HCOO]-	197.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Erythrabyssin II	CC(C)=CCC1=CC2=C(OCC3C2OC2=C3C=CC(O)=C2CC=C(C)C)C=C1O	4239.5	Standard polar	33892256
Erythrabyssin II	CC(C)=CCC1=CC2=C(OCC3C2OC2=C3C=CC(O)=C2CC=C(C)C)C=C1O	3178.3	Standard non polar	33892256
Erythrabyssin II	CC(C)=CCC1=CC2=C(OCC3C2OC2=C3C=CC(O)=C2CC=C(C)C)C=C1O	3424.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Erythrabyssin II,1TMS,isomer #1	CC(C)=CCC1=CC2=C(C=C1O)OCC1C3=CC=C(O[Si](C)(C)C)C(CC=C(C)C)=C3OC21	3303.4	Semi standard non polar	33892256
Erythrabyssin II,1TMS,isomer #2	CC(C)=CCC1=CC2=C(C=C1O[Si](C)(C)C)OCC1C3=CC=C(O)C(CC=C(C)C)=C3OC21	3294.7	Semi standard non polar	33892256
Erythrabyssin II,2TMS,isomer #1	CC(C)=CCC1=CC2=C(C=C1O[Si](C)(C)C)OCC1C3=CC=C(O[Si](C)(C)C)C(CC=C(C)C)=C3OC21	3241.0	Semi standard non polar	33892256
Erythrabyssin II,1TBDMS,isomer #1	CC(C)=CCC1=CC2=C(C=C1O)OCC1C3=CC=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3OC21	3511.0	Semi standard non polar	33892256
Erythrabyssin II,1TBDMS,isomer #2	CC(C)=CCC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)OCC1C3=CC=C(O)C(CC=C(C)C)=C3OC21	3502.6	Semi standard non polar	33892256
Erythrabyssin II,2TBDMS,isomer #1	CC(C)=CCC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)OCC1C3=CC=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3OC21	3627.2	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 - Erythrabyssin II GC-MS (Non-derivatized) - 70eV, Positive	splash10-004r-2209000000-db67d9f042e3f7e1ae14	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythrabyssin II GC-MS (2 TMS) - 70eV, Positive	splash10-00di-3010590000-9622e74ec09fc6786d76	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythrabyssin II GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythrabyssin II 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 - Erythrabyssin II 10V, Positive-QTOF	splash10-002f-0609000000-a4d773740592d7e91a4a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythrabyssin II 20V, Positive-QTOF	splash10-004r-2629000000-0ae7480c8775c218db14	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythrabyssin II 40V, Positive-QTOF	splash10-066r-6910000000-d1689c37849edfe10ff3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythrabyssin II 10V, Negative-QTOF	splash10-0006-0009000000-c8a2d8f0804f8636c650	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythrabyssin II 20V, Negative-QTOF	splash10-0006-0029000000-221c404c87c0faba3e4d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythrabyssin II 40V, Negative-QTOF	splash10-05r1-1952000000-d45dfee6b1444161f3ad	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythrabyssin II 10V, Positive-QTOF	splash10-0006-0009000000-19c9915f53222b06da85	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythrabyssin II 20V, Positive-QTOF	splash10-0006-0049000000-1f0a674fda7c36cffbf1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythrabyssin II 40V, Positive-QTOF	splash10-014j-7944000000-b6ce3ef73d42a999d735	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythrabyssin II 10V, Negative-QTOF	splash10-0006-0009000000-fc8307e58aa68e585da3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythrabyssin II 20V, Negative-QTOF	splash10-0006-0009000000-c3b32838f4436d88abf1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythrabyssin II 40V, Negative-QTOF	splash10-002b-0339000000-ddaf1e9fa1963a9799ed	2021-09-23	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

FDB012237

KNApSAcK ID

C00009669

Chemspider ID

4262592

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5086400

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1839741

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 Erythrabyssin II (HMDB0034003)

MOL for HMDB0034003 (Erythrabyssin II)

3D MOL for HMDB0034003 (Erythrabyssin II)

3D SDF for HMDB0034003 (Erythrabyssin II)

3D-SDF for HMDB0034003 (Erythrabyssin II)

PDB for HMDB0034003 (Erythrabyssin II)

3D PDB for HMDB0034003 (Erythrabyssin II)

SMILES for HMDB0034003 (Erythrabyssin II)

INCHI for HMDB0034003 (Erythrabyssin II)

Structure for HMDB0034003 (Erythrabyssin II)

3D Structure for HMDB0034003 (Erythrabyssin II)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra