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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:35:12 UTC

Update Date

2022-03-07 02:52:27 UTC

HMDB ID

HMDB0030164

Secondary Accession Numbers

HMDB30164

Metabolite Identification

Common Name

Cyclonormammein

Description

Cyclonormammein belongs to the class of organic compounds known as angular furanocoumarins. These are furanocoumarins, with a structure characterized by a furan ring angularly fused to a coumarin. Based on a literature review a significant number of articles have been published on Cyclonormammein.

Structure

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

  Mrv0541 05061305022D          

 27 29  0  0  0  0            999 V2000
    2.1643   -1.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1310    4.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7770    0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6412    0.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7743   -0.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6936    4.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089    0.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0836    3.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943    0.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189    0.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127    2.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082    3.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3745    1.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043    1.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535    1.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982    3.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228    3.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    1.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636    2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758    0.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3428    4.4807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2203    1.7015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5574    3.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5104    1.5469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108    0.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390    2.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13  8  1  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 16 11  1  0  0  0  0
 17 13  1  0  0  0  0
 18 12  2  0  0  0  0
 18 17  1  0  0  0  0
 19 12  1  0  0  0  0
 19 16  2  0  0  0  0
 20 16  1  0  0  0  0
 20 17  2  0  0  0  0
 21  3  1  0  0  0  0
 21  4  1  0  0  0  0
 21 14  1  0  0  0  0
 22 13  2  0  0  0  0
 23 15  2  0  0  0  0
 24 18  1  0  0  0  0
 25 21  1  0  0  0  0
 26 14  1  0  0  0  0
 26 19  1  0  0  0  0
 27 15  1  0  0  0  0
 27 20  1  0  0  0  0
M  END

HMDB0030164
     RDKit          3D
Cyclonormammein
 53 55  0  0  0  0  0  0  0  0999 V2000
    6.7880   -1.4200   -0.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9542   -0.3058   -0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4833   -0.6859   -0.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6798    0.4211    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2285    1.4440    0.5368 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2366    0.3411    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5891   -0.7214   -0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518   -1.8044   -1.0720 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058   -0.8053   -0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5549    0.2235   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1100    1.3261    0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229    2.3603    1.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1096    2.4015    1.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5569    2.8799   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0661    2.9190   -0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0789    3.4538    1.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4536    3.4373    1.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919    4.4194    2.0731 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0838    2.4261    1.0631 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4890    1.3891    0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9133   -0.1198   -0.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9334   -1.5323   -0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2270   -2.1345   -0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1373   -3.6427   -0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2552   -1.7358    0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6269   -1.7979   -1.8153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7662   -1.8353   -1.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2694   -1.8807   -1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9690   -2.2282   -0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7664   -0.9827   -1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1572   -0.1216    0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1416    0.6194   -0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2925   -1.6508   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2899   -0.8529   -1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8009   -2.6132   -1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4692    3.2089    1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5956    1.4577    1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1881    3.9551   -0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1762    2.3024   -1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3889    3.9725   -0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4203    2.3500   -1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5358    2.5196    0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4921    4.2708    2.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6624   -1.8665    0.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4629   -4.0618   -1.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7955   -4.0166    0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1419   -4.1070   -0.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2366   -2.0990    0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9504   -2.3022    1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2051   -0.6676    0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6321   -1.7051   -1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3209   -2.8189   -0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9674   -1.5830   -2.1017 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  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 12 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 10 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 22 27  1  0
 20  6  1  0
 27  9  1  0
 20 11  2  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  8 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 22 44  1  0
 24 45  1  0
 24 46  1  0
 24 47  1  0
 25 48  1  0
 25 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 27 53  1  0
M  END

  Mrv0541 05061305022D          

 27 29  0  0  0  0            999 V2000
    2.1643   -1.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1310    4.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7770    0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6412    0.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7743   -0.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6936    4.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089    0.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0836    3.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943    0.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189    0.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127    2.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082    3.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3745    1.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043    1.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535    1.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982    3.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228    3.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    1.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636    2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758    0.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3428    4.4807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2203    1.7015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5574    3.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5104    1.5469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108    0.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390    2.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13  8  1  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 16 11  1  0  0  0  0
 17 13  1  0  0  0  0
 18 12  2  0  0  0  0
 18 17  1  0  0  0  0
 19 12  1  0  0  0  0
 19 16  2  0  0  0  0
 20 16  1  0  0  0  0
 20 17  2  0  0  0  0
 21  3  1  0  0  0  0
 21  4  1  0  0  0  0
 21 14  1  0  0  0  0
 22 13  2  0  0  0  0
 23 15  2  0  0  0  0
 24 18  1  0  0  0  0
 25 21  1  0  0  0  0
 26 14  1  0  0  0  0
 26 19  1  0  0  0  0
 27 15  1  0  0  0  0
 27 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030164

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(=O)C1=C2OC(=O)C=C(CCC)C2=C2OC(CC2=C1O)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O6/c1-5-7-11-9-15(23)27-20-16(11)19-12(10-14(26-19)21(3,4)25)18(24)17(20)13(22)8-6-2/h9,14,24-25H,5-8,10H2,1-4H3

> <INCHI_KEY>
JTNLBEFPCCWLNM-UHFFFAOYSA-N

> <FORMULA>
C21H26O6

> <MOLECULAR_WEIGHT>
374.4275

> <EXACT_MASS>
374.172938564

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.41378679567575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-butanoyl-4-hydroxy-2-(2-hydroxypropan-2-yl)-9-propyl-2H,3H,7H-furo[2,3-f]chromen-7-one

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
3.9701122509999998

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.296252807518943

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.758708660094959

> <JCHEM_PKA_STRONGEST_BASIC>
-3.106455221643844

> <JCHEM_POLAR_SURFACE_AREA>
93.06000000000002

> <JCHEM_REFRACTIVITY>
101.43649999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-butanoyl-4-hydroxy-2-(2-hydroxypropan-2-yl)-9-propyl-2H,3H-furo[2,3-f]chromen-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030164
     RDKit          3D
Cyclonormammein
 53 55  0  0  0  0  0  0  0  0999 V2000
    6.7880   -1.4200   -0.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9542   -0.3058   -0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4833   -0.6859   -0.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6798    0.4211    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2285    1.4440    0.5368 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2366    0.3411    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5891   -0.7214   -0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518   -1.8044   -1.0720 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058   -0.8053   -0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5549    0.2235   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1100    1.3261    0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229    2.3603    1.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1096    2.4015    1.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5569    2.8799   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0661    2.9190   -0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0789    3.4538    1.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4536    3.4373    1.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919    4.4194    2.0731 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0838    2.4261    1.0631 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4890    1.3891    0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9133   -0.1198   -0.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9334   -1.5323   -0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2270   -2.1345   -0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1373   -3.6427   -0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2552   -1.7358    0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6269   -1.7979   -1.8153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7662   -1.8353   -1.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2694   -1.8807   -1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9690   -2.2282   -0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7664   -0.9827   -1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1572   -0.1216    0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1416    0.6194   -0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2925   -1.6508   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2899   -0.8529   -1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8009   -2.6132   -1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4692    3.2089    1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5956    1.4577    1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1881    3.9551   -0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1762    2.3024   -1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3889    3.9725   -0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4203    2.3500   -1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5358    2.5196    0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4921    4.2708    2.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6624   -1.8665    0.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4629   -4.0618   -1.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7955   -4.0166    0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1419   -4.1070   -0.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2366   -2.0990    0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9504   -2.3022    1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2051   -0.6676    0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6321   -1.7051   -1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3209   -2.8189   -0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9674   -1.5830   -2.1017 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  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 12 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 10 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 22 27  1  0
 20  6  1  0
 27  9  1  0
 20 11  2  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  8 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 22 44  1  0
 24 45  1  0
 24 46  1  0
 24 47  1  0
 25 48  1  0
 25 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 27 53  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       4.040  -2.300   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.245   8.508   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.784   0.767   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.664   0.270   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.312  -0.943   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.295   8.460   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.123   0.366   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.023   7.103   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.856   1.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.053   3.926   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.395   1.723   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.557   4.293   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.562   7.055   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.166   2.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.128   3.128   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.207   3.032   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.290   5.698   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.829   5.650   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.746   2.984   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.479   4.389   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.475   1.579   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.373   8.364   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -0.411   3.176   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.640   6.959   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      10.286   2.888   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.740   1.808   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.939   4.437   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3   21                                                            
CONECT    4   21                                                            
CONECT    5    1    7                                                       
CONECT    6    2    8                                                       
CONECT    7    5   11                                                       
CONECT    8    6   13                                                       
CONECT    9   11   15                                                       
CONECT   10   12   14                                                       
CONECT   11    7    9   16                                                  
CONECT   12   10   18   19                                                  
CONECT   13    8   17   22                                                  
CONECT   14   10   21   26                                                  
CONECT   15    9   23   27                                                  
CONECT   16   11   19   20                                                  
CONECT   17   13   18   20                                                  
CONECT   18   12   17   24                                                  
CONECT   19   12   16   26                                                  
CONECT   20   16   17   27                                                  
CONECT   21    3    4   14   25                                             
CONECT   22   13                                                            
CONECT   23   15                                                            
CONECT   24   18                                                            
CONECT   25   21                                                            
CONECT   26   14   19                                                       
CONECT   27   15   20                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0030164
HETATM    1  C1  UNL     1       6.788  -1.420  -0.934  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.954  -0.306  -0.365  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.483  -0.686  -0.536  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.680   0.421   0.030  1.00  0.00           C  
HETATM    5  O1  UNL     1       4.228   1.444   0.537  1.00  0.00           O  
HETATM    6  C5  UNL     1       2.237   0.341   0.009  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.589  -0.721  -0.517  1.00  0.00           C  
HETATM    8  O2  UNL     1       2.252  -1.804  -1.072  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.206  -0.805  -0.539  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.555   0.223  -0.010  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.110   1.326   0.534  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.623   2.360   1.066  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.110   2.402   1.054  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.557   2.880  -0.322  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.066   2.919  -0.393  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.079   3.454   1.611  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.454   3.437   1.584  1.00  0.00           C  
HETATM   18  O3  UNL     1       2.092   4.419   2.073  1.00  0.00           O  
HETATM   19  O4  UNL     1       2.084   2.426   1.063  1.00  0.00           O  
HETATM   20  C16 UNL     1       1.489   1.389   0.546  1.00  0.00           C  
HETATM   21  O5  UNL     1      -1.913  -0.120  -0.160  1.00  0.00           O  
HETATM   22  C17 UNL     1      -1.933  -1.532  -0.142  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.227  -2.135  -0.540  1.00  0.00           C  
HETATM   24  C19 UNL     1      -3.137  -3.643  -0.481  1.00  0.00           C  
HETATM   25  C20 UNL     1      -4.255  -1.736   0.518  1.00  0.00           C  
HETATM   26  O6  UNL     1      -3.627  -1.798  -1.815  1.00  0.00           O  
HETATM   27  C21 UNL     1      -0.766  -1.835  -1.040  1.00  0.00           C  
HETATM   28  H1  UNL     1       6.269  -1.881  -1.810  1.00  0.00           H  
HETATM   29  H2  UNL     1       6.969  -2.228  -0.209  1.00  0.00           H  
HETATM   30  H3  UNL     1       7.766  -0.983  -1.257  1.00  0.00           H  
HETATM   31  H4  UNL     1       6.157  -0.122   0.706  1.00  0.00           H  
HETATM   32  H5  UNL     1       6.142   0.619  -0.943  1.00  0.00           H  
HETATM   33  H6  UNL     1       4.293  -1.651  -0.001  1.00  0.00           H  
HETATM   34  H7  UNL     1       4.290  -0.853  -1.623  1.00  0.00           H  
HETATM   35  H8  UNL     1       1.801  -2.613  -1.473  1.00  0.00           H  
HETATM   36  H9  UNL     1      -2.469   3.209   1.752  1.00  0.00           H  
HETATM   37  H10 UNL     1      -2.596   1.458   1.280  1.00  0.00           H  
HETATM   38  H11 UNL     1      -2.188   3.955  -0.407  1.00  0.00           H  
HETATM   39  H12 UNL     1      -2.176   2.302  -1.159  1.00  0.00           H  
HETATM   40  H13 UNL     1      -4.389   3.973  -0.484  1.00  0.00           H  
HETATM   41  H14 UNL     1      -4.420   2.350  -1.288  1.00  0.00           H  
HETATM   42  H15 UNL     1      -4.536   2.520   0.543  1.00  0.00           H  
HETATM   43  H16 UNL     1      -0.492   4.271   2.033  1.00  0.00           H  
HETATM   44  H17 UNL     1      -1.662  -1.866   0.876  1.00  0.00           H  
HETATM   45  H18 UNL     1      -2.463  -4.062  -1.234  1.00  0.00           H  
HETATM   46  H19 UNL     1      -2.795  -4.017   0.506  1.00  0.00           H  
HETATM   47  H20 UNL     1      -4.142  -4.107  -0.669  1.00  0.00           H  
HETATM   48  H21 UNL     1      -5.237  -2.099   0.199  1.00  0.00           H  
HETATM   49  H22 UNL     1      -3.950  -2.302   1.447  1.00  0.00           H  
HETATM   50  H23 UNL     1      -4.205  -0.668   0.765  1.00  0.00           H  
HETATM   51  H24 UNL     1      -4.632  -1.705  -1.779  1.00  0.00           H  
HETATM   52  H25 UNL     1      -0.321  -2.819  -0.883  1.00  0.00           H  
HETATM   53  H26 UNL     1      -0.967  -1.583  -2.102  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4   33   34
CONECT    4    5    5    6
CONECT    6    7    7   20
CONECT    7    8    9
CONECT    8   35
CONECT    9   10   10   27
CONECT   10   11   21
CONECT   11   12   20   20
CONECT   12   13   16   16
CONECT   13   14   36   37
CONECT   14   15   38   39
CONECT   15   40   41   42
CONECT   16   17   43
CONECT   17   18   18   19
CONECT   19   20
CONECT   21   22
CONECT   22   23   27   44
CONECT   23   24   25   26
CONECT   24   45   46   47
CONECT   25   48   49   50
CONECT   26   51
CONECT   27   52   53
END

HMDB0030164
     RDKit          3D
Cyclonormammein
 53 55  0  0  0  0  0  0  0  0999 V2000
    6.7880   -1.4200   -0.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9542   -0.3058   -0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4833   -0.6859   -0.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6798    0.4211    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2285    1.4440    0.5368 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2366    0.3411    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5891   -0.7214   -0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518   -1.8044   -1.0720 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058   -0.8053   -0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5549    0.2235   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1100    1.3261    0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229    2.3603    1.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1096    2.4015    1.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5569    2.8799   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0661    2.9190   -0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0789    3.4538    1.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4536    3.4373    1.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919    4.4194    2.0731 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0838    2.4261    1.0631 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4890    1.3891    0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9133   -0.1198   -0.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9334   -1.5323   -0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2270   -2.1345   -0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1373   -3.6427   -0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2552   -1.7358    0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6269   -1.7979   -1.8153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7662   -1.8353   -1.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2694   -1.8807   -1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9690   -2.2282   -0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7664   -0.9827   -1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1572   -0.1216    0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1416    0.6194   -0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2925   -1.6508   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2899   -0.8529   -1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8009   -2.6132   -1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4692    3.2089    1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5956    1.4577    1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1881    3.9551   -0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1762    2.3024   -1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3889    3.9725   -0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4203    2.3500   -1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5358    2.5196    0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4921    4.2708    2.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6624   -1.8665    0.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4629   -4.0618   -1.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7955   -4.0166    0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1419   -4.1070   -0.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2366   -2.0990    0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9504   -2.3022    1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2051   -0.6676    0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6321   -1.7051   -1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3209   -2.8189   -0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9674   -1.5830   -2.1017 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  2  0
  4  6  1  0
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 27  9  1  0
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 26 51  1  0
 27 52  1  0
 27 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Mammea b/bc cyclo F	HMDB

Chemical Formula

C₂₁H₂₆O₆

Average Molecular Weight

374.4275

Monoisotopic Molecular Weight

374.172938564

IUPAC Name

5-butanoyl-4-hydroxy-2-(2-hydroxypropan-2-yl)-9-propyl-2H,3H,7H-furo[2,3-f]chromen-7-one

Traditional Name

5-butanoyl-4-hydroxy-2-(2-hydroxypropan-2-yl)-9-propyl-2H,3H-furo[2,3-f]chromen-7-one

CAS Registry Number

30563-61-2

SMILES

CCCC(=O)C1=C2OC(=O)C=C(CCC)C2=C2OC(CC2=C1O)C(C)(C)O

InChI Identifier

InChI=1S/C21H26O6/c1-5-7-11-9-15(23)27-20-16(11)19-12(10-14(26-19)21(3,4)25)18(24)17(20)13(22)8-6-2/h9,14,24-25H,5-8,10H2,1-4H3

InChI Key

JTNLBEFPCCWLNM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as angular furanocoumarins. These are furanocoumarins, with a structure characterized by a furan ring angularly fused to a coumarin.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Furanocoumarins

Direct Parent

Angular furanocoumarins

Alternative Parents

Substituents

Angular furanocoumarin
Butyrophenone
Benzopyran
1-benzopyran
Coumaran
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Tertiary alcohol
Ketone
Lactone
Oxacycle
Ether
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0030164)
Cell membrane (HMDB: HMDB0030164)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030164)

Source

Endogenous

Endogenous (HMDB: HMDB0030164)

Plant

Plant (HMDB: HMDB0030164)

Exogenous

Food

Food (HMDB: HMDB0030164)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0030164)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	129.5 - 131.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	10.61 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	0.034 g/L	ALOGPS
logP	3.44	ALOGPS
logP	3.97	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	8.76	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	101.44 m³·mol⁻¹	ChemAxon
Polarizability	40.41 Å³	ChemAxon
Number of Rings	3	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
DarkChem	[M+H]+	189.544	31661259
DarkChem	[M-H]-	187.123	31661259
DeepCCS	[M+H]+	190.343	30932474
DeepCCS	[M-H]-	187.715	30932474
DeepCCS	[M-2H]-	222.293	30932474
DeepCCS	[M+Na]+	197.504	30932474
AllCCS	[M+H]+	188.8	32859911
AllCCS	[M+H-H2O]+	186.1	32859911
AllCCS	[M+NH4]+	191.3	32859911
AllCCS	[M+Na]+	192.0	32859911
AllCCS	[M-H]-	195.0	32859911
AllCCS	[M+Na-2H]-	195.5	32859911
AllCCS	[M+HCOO]-	196.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyclonormammein	CCCC(=O)C1=C2OC(=O)C=C(CCC)C2=C2OC(CC2=C1O)C(C)(C)O	3467.3	Standard polar	33892256
Cyclonormammein	CCCC(=O)C1=C2OC(=O)C=C(CCC)C2=C2OC(CC2=C1O)C(C)(C)O	2927.1	Standard non polar	33892256
Cyclonormammein	CCCC(=O)C1=C2OC(=O)C=C(CCC)C2=C2OC(CC2=C1O)C(C)(C)O	3044.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cyclonormammein,1TMS,isomer #1	CCCC(=O)C1=C(O[Si](C)(C)C)C2=C(OC(C(C)(C)O)C2)C2=C1OC(=O)C=C2CCC	2865.6	Semi standard non polar	33892256
Cyclonormammein,1TMS,isomer #2	CCCC(=O)C1=C(O)C2=C(OC(C(C)(C)O[Si](C)(C)C)C2)C2=C1OC(=O)C=C2CCC	2878.0	Semi standard non polar	33892256
Cyclonormammein,2TMS,isomer #1	CCCC(=O)C1=C(O[Si](C)(C)C)C2=C(OC(C(C)(C)O[Si](C)(C)C)C2)C2=C1OC(=O)C=C2CCC	2900.4	Semi standard non polar	33892256
Cyclonormammein,1TBDMS,isomer #1	CCCC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C2=C(OC(C(C)(C)O)C2)C2=C1OC(=O)C=C2CCC	3091.6	Semi standard non polar	33892256
Cyclonormammein,1TBDMS,isomer #2	CCCC(=O)C1=C(O)C2=C(OC(C(C)(C)O[Si](C)(C)C(C)(C)C)C2)C2=C1OC(=O)C=C2CCC	3109.0	Semi standard non polar	33892256
Cyclonormammein,2TBDMS,isomer #1	CCCC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C2=C(OC(C(C)(C)O[Si](C)(C)C(C)(C)C)C2)C2=C1OC(=O)C=C2CCC	3341.3	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 - Cyclonormammein GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-8129000000-11dfa9e80bc9efc42e0b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclonormammein GC-MS (2 TMS) - 70eV, Positive	splash10-0fai-6901750000-63ba11b4511f5a022d47	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclonormammein GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclonormammein 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 - Cyclonormammein 10V, Positive-QTOF	splash10-056r-0009000000-b8e9589f527785da3de6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclonormammein 20V, Positive-QTOF	splash10-08j0-2019000000-83e8fab6bbe4beffb1ea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclonormammein 40V, Positive-QTOF	splash10-0a5c-2090000000-bb7be6b630a2fbe2d3c6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclonormammein 10V, Negative-QTOF	splash10-00di-0009000000-b4cc5aa0b35ae4c7e1cd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclonormammein 20V, Negative-QTOF	splash10-0l6r-2039000000-cf5f1439928676ca8dec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclonormammein 40V, Negative-QTOF	splash10-0603-3192000000-bb9abd809a282a4ce6b0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclonormammein 10V, Positive-QTOF	splash10-004i-0009000000-0db6b565b3241f79b09c	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclonormammein 20V, Positive-QTOF	splash10-004i-0009000000-e633a23789fb46646dd4	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclonormammein 40V, Positive-QTOF	splash10-0udm-5095000000-c3c9027b13ae116849a8	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclonormammein 10V, Negative-QTOF	splash10-00di-0009000000-4c8686ce268f4e78c86b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclonormammein 20V, Negative-QTOF	splash10-00di-0009000000-e0b185c7560b87f02a0e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclonormammein 40V, Negative-QTOF	splash10-0fvu-2059000000-02b44ddb21bdf811605a	2021-09-25	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

FDB001973

KNApSAcK ID

C00054343

Chemspider ID

35013151

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71436842

PDB ID

Not Available

ChEBI ID

172604

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1817551

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 Cyclonormammein (HMDB0030164)

MOL for HMDB0030164 (Cyclonormammein)

3D MOL for HMDB0030164 (Cyclonormammein)

3D SDF for HMDB0030164 (Cyclonormammein)

3D-SDF for HMDB0030164 (Cyclonormammein)

PDB for HMDB0030164 (Cyclonormammein)

3D PDB for HMDB0030164 (Cyclonormammein)

SMILES for HMDB0030164 (Cyclonormammein)

INCHI for HMDB0030164 (Cyclonormammein)

Structure for HMDB0030164 (Cyclonormammein)

3D Structure for HMDB0030164 (Cyclonormammein)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra