Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:20:54 UTC

Update Date

2022-03-07 02:56:21 UTC

HMDB ID

HMDB0039811

Secondary Accession Numbers

HMDB39811

Metabolite Identification

Common Name

Cyclocalopin B

Description

Cyclocalopin B belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. Cyclocalopin B has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make cyclocalopin b a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cyclocalopin B.

Structure

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


  Mrv0541 05061311252D          

 27 29  0  0  0  0            999 V2000
    1.0751   -0.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4244    0.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8746    1.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6957    0.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0971   -3.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375   -1.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4342   -1.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0329   -0.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7718   -0.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2195   -0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8403    1.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9647    0.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9322   -1.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5028   -0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4583   -1.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1995   -0.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2717   -1.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173   -2.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1652   -1.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1093    0.6684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2680    0.9915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7978   -2.3106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3930   -2.2705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5590   -0.9017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5370    0.6090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305   -0.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0165   -2.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  1  1  0  0  0  0
  9  6  2  0  0  0  0
 10  2  1  0  0  0  0
 10  8  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13 10  1  0  0  0  0
 14  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18  5  1  0  0  0  0
 19  7  1  0  0  0  0
 19 13  1  0  0  0  0
 19 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 11  2  0  0  0  0
 21 12  2  0  0  0  0
 22 17  2  0  0  0  0
 23 18  1  0  0  0  0
 24  8  1  0  0  0  0
 24 17  1  0  0  0  0
 25 11  1  0  0  0  0
 25 14  1  0  0  0  0
 26 12  1  0  0  0  0
 26 16  1  0  0  0  0
 27 15  1  0  0  0  0
 27 18  1  0  0  0  0
M  END

HMDB0039811
     RDKit          3D
Cyclocalopin B
 53 55  0  0  0  0  0  0  0  0999 V2000
    2.3879   -3.6713    1.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5807   -2.3042    1.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5258   -1.5782    1.7001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7541   -1.8025    0.3406 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8786   -0.5234   -0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1789   -0.5984   -1.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -0.7504   -2.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1502   -0.5230   -2.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2455   -0.3736   -2.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5020    0.1635   -0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134    0.3929    0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0956    1.7513    0.0415 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1854    2.5617    1.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5990    3.9631    0.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9014    2.0230    2.2533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6177   -0.5764   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5743   -1.1003    1.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0012   -0.1754    2.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7131   -2.1573    1.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8934   -1.6455    0.6929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9855   -0.4559   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0729   -0.1270   -0.5311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8220    0.3901   -0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5759    1.0638   -1.2769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2426    1.4952   -1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7675    2.2061   -2.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3230    2.2803    0.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215   -4.0696    1.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243   -3.6411    2.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2096   -4.3207    1.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7650   -0.0670    0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2123   -1.1361   -1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324   -1.3968   -3.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9408    0.2659   -2.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3770   -0.5793   -3.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7937    0.1642   -2.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6917   -1.4159   -2.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4840    0.1602    1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4453    4.1041    0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638    4.4475    1.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7634    4.5991    0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9430   -1.3896   -0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6903   -1.6489    1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1114   -0.0323    2.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5329    0.7850    2.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7676   -0.7158    3.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9324   -2.4467    2.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3759   -2.9923    0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7502    1.0974    0.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4477    2.0919   -3.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917    3.3125   -1.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2560    1.9829   -2.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0535    2.9132    0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 11  5  1  0
 23 16  1  0
 25 10  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  0
  7 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 11 38  1  0
 14 39  1  0
 14 40  1  0
 14 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 23 49  1  0
 26 50  1  0
 26 51  1  0
 26 52  1  0
 27 53  1  0
M  END


  Mrv0541 05061311252D          

 27 29  0  0  0  0            999 V2000
    1.0751   -0.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4244    0.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8746    1.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6957    0.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0971   -3.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375   -1.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4342   -1.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0329   -0.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7718   -0.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2195   -0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8403    1.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9647    0.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9322   -1.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5028   -0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4583   -1.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1995   -0.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2717   -1.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173   -2.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1652   -1.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1093    0.6684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2680    0.9915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7978   -2.3106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3930   -2.2705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5590   -0.9017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5370    0.6090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305   -0.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0165   -2.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  1  1  0  0  0  0
  9  6  2  0  0  0  0
 10  2  1  0  0  0  0
 10  8  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13 10  1  0  0  0  0
 14  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18  5  1  0  0  0  0
 19  7  1  0  0  0  0
 19 13  1  0  0  0  0
 19 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 11  2  0  0  0  0
 21 12  2  0  0  0  0
 22 17  2  0  0  0  0
 23 18  1  0  0  0  0
 24  8  1  0  0  0  0
 24 17  1  0  0  0  0
 25 11  1  0  0  0  0
 25 14  1  0  0  0  0
 26 12  1  0  0  0  0
 26 16  1  0  0  0  0
 27 15  1  0  0  0  0
 27 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039811

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1COC(=O)C2OC(C)(O)C3(CC=C(C)C(OC(C)=O)C3OC(C)=O)C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O8/c1-9-6-7-19(16(26-12(4)21)14(9)25-11(3)20)13-10(2)8-24-17(22)15(13)27-18(19,5)23/h6,10,13-16,23H,7-8H2,1-5H3

> <INCHI_KEY>
OAMXBKFTDLDKCN-UHFFFAOYSA-N

> <FORMULA>
C19H26O8

> <MOLECULAR_WEIGHT>
382.4049

> <EXACT_MASS>
382.162767808

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.84871644627356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(acetyloxy)-2'-hydroxy-2',4,4'-trimethyl-7'-oxo-2',3'a,4',5',7',7'a-hexahydrospiro[cyclohexane-1,3'-furo[2,3-c]pyra]-3-en-5-yl acetate

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
0.7332690976666661

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.739059928713303

> <JCHEM_PKA_STRONGEST_BASIC>
-4.225135187180801

> <JCHEM_POLAR_SURFACE_AREA>
108.36000000000001

> <JCHEM_REFRACTIVITY>
91.71090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(acetyloxy)-2'-hydroxy-2',4,4'-trimethyl-7'-oxo-3'a,4',5',7'a-tetrahydrospiro[cyclohexane-1,3'-furo[2,3-c]pyra]-3-en-5-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039811
     RDKit          3D
Cyclocalopin B
 53 55  0  0  0  0  0  0  0  0999 V2000
    2.3879   -3.6713    1.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5807   -2.3042    1.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5258   -1.5782    1.7001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7541   -1.8025    0.3406 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8786   -0.5234   -0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1789   -0.5984   -1.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -0.7504   -2.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1502   -0.5230   -2.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2455   -0.3736   -2.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5020    0.1635   -0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134    0.3929    0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0956    1.7513    0.0415 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1854    2.5617    1.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5990    3.9631    0.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9014    2.0230    2.2533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6177   -0.5764   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5743   -1.1003    1.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0012   -0.1754    2.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7131   -2.1573    1.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8934   -1.6455    0.6929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9855   -0.4559   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0729   -0.1270   -0.5311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8220    0.3901   -0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5759    1.0638   -1.2769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2426    1.4952   -1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7675    2.2061   -2.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3230    2.2803    0.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215   -4.0696    1.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243   -3.6411    2.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2096   -4.3207    1.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7650   -0.0670    0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2123   -1.1361   -1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324   -1.3968   -3.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9408    0.2659   -2.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3770   -0.5793   -3.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7937    0.1642   -2.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6917   -1.4159   -2.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4840    0.1602    1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4453    4.1041    0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638    4.4475    1.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7634    4.5991    0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9430   -1.3896   -0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6903   -1.6489    1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1114   -0.0323    2.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5329    0.7850    2.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7676   -0.7158    3.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9324   -2.4467    2.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3759   -2.9923    0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7502    1.0974    0.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4477    2.0919   -3.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917    3.3125   -1.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2560    1.9829   -2.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0535    2.9132    0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 11  5  1  0
 23 16  1  0
 25 10  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  0
  7 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 11 38  1  0
 14 39  1  0
 14 40  1  0
 14 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 23 49  1  0
 26 50  1  0
 26 51  1  0
 26 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       2.007  -0.291   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.259   0.738   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.499   3.500   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.765   1.740   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.781  -5.826   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.243  -2.654   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.544  -3.479   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.395  -0.497   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.307  -1.116   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.876  -0.754   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.435   1.961   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.401   1.026   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.340  -2.198   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.672  -0.402   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.322  -3.384   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.972  -1.227   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.841  -3.127   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.006  -4.302   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.908  -2.765   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.071   1.248   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       6.100   1.851   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      10.823  -4.313   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.467  -4.238   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      10.377  -1.683   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.736   1.137   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       7.337  -0.513   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       7.497  -4.685   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4   12                                                            
CONECT    5   18                                                            
CONECT    6    7    9                                                       
CONECT    7    6   19                                                       
CONECT    8   10   24                                                       
CONECT    9    1    6   14                                                  
CONECT   10    2    8   13                                                  
CONECT   11    3   20   25                                                  
CONECT   12    4   21   26                                                  
CONECT   13   10   15   19                                                  
CONECT   14    9   16   25                                                  
CONECT   15   13   17   27                                                  
CONECT   16   14   19   26                                                  
CONECT   17   15   22   24                                                  
CONECT   18    5   19   23   27                                             
CONECT   19    7   13   16   18                                             
CONECT   20   11                                                            
CONECT   21   12                                                            
CONECT   22   17                                                            
CONECT   23   18                                                            
CONECT   24    8   17                                                       
CONECT   25   11   14                                                       
CONECT   26   12   16                                                       
CONECT   27   15   18                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0039811
HETATM    1  C1  UNL     1       2.388  -3.671   1.889  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.581  -2.304   1.305  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.526  -1.578   1.700  1.00  0.00           O  
HETATM    4  O2  UNL     1       1.754  -1.803   0.341  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.879  -0.523  -0.253  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.179  -0.598  -1.697  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.572  -0.750  -2.168  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.150  -0.523  -2.525  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.246  -0.374  -2.141  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.502   0.163  -0.751  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.713   0.393   0.050  1.00  0.00           C  
HETATM   12  O3  UNL     1       1.096   1.751   0.042  1.00  0.00           O  
HETATM   13  C10 UNL     1       1.185   2.562   1.159  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.599   3.963   0.978  1.00  0.00           C  
HETATM   15  O4  UNL     1       0.901   2.023   2.253  1.00  0.00           O  
HETATM   16  C12 UNL     1      -1.618  -0.576  -0.120  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.574  -1.100   1.232  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.001  -0.175   2.344  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.713  -2.157   1.272  1.00  0.00           C  
HETATM   20  O5  UNL     1      -3.893  -1.646   0.693  1.00  0.00           O  
HETATM   21  C16 UNL     1      -3.986  -0.456  -0.007  1.00  0.00           C  
HETATM   22  O6  UNL     1      -5.073  -0.127  -0.531  1.00  0.00           O  
HETATM   23  C17 UNL     1      -2.822   0.390  -0.123  1.00  0.00           C  
HETATM   24  O7  UNL     1      -2.576   1.064  -1.277  1.00  0.00           O  
HETATM   25  C18 UNL     1      -1.243   1.495  -1.004  1.00  0.00           C  
HETATM   26  C19 UNL     1      -0.768   2.206  -2.207  1.00  0.00           C  
HETATM   27  O8  UNL     1      -1.323   2.280   0.114  1.00  0.00           O  
HETATM   28  H1  UNL     1       1.421  -4.070   1.475  1.00  0.00           H  
HETATM   29  H2  UNL     1       2.324  -3.641   2.989  1.00  0.00           H  
HETATM   30  H3  UNL     1       3.210  -4.321   1.528  1.00  0.00           H  
HETATM   31  H4  UNL     1       2.765  -0.067   0.240  1.00  0.00           H  
HETATM   32  H5  UNL     1       4.212  -1.136  -1.346  1.00  0.00           H  
HETATM   33  H6  UNL     1       3.632  -1.397  -3.069  1.00  0.00           H  
HETATM   34  H7  UNL     1       3.941   0.266  -2.462  1.00  0.00           H  
HETATM   35  H8  UNL     1       1.377  -0.579  -3.585  1.00  0.00           H  
HETATM   36  H9  UNL     1      -0.794   0.164  -2.943  1.00  0.00           H  
HETATM   37  H10 UNL     1      -0.692  -1.416  -2.179  1.00  0.00           H  
HETATM   38  H11 UNL     1       0.484   0.160   1.111  1.00  0.00           H  
HETATM   39  H12 UNL     1       2.445   4.104   0.296  1.00  0.00           H  
HETATM   40  H13 UNL     1       1.864   4.447   1.960  1.00  0.00           H  
HETATM   41  H14 UNL     1       0.763   4.599   0.571  1.00  0.00           H  
HETATM   42  H15 UNL     1      -1.943  -1.390  -0.840  1.00  0.00           H  
HETATM   43  H16 UNL     1      -0.690  -1.649   1.563  1.00  0.00           H  
HETATM   44  H17 UNL     1      -3.111  -0.032   2.380  1.00  0.00           H  
HETATM   45  H18 UNL     1      -1.533   0.785   2.398  1.00  0.00           H  
HETATM   46  H19 UNL     1      -1.768  -0.716   3.309  1.00  0.00           H  
HETATM   47  H20 UNL     1      -2.932  -2.447   2.300  1.00  0.00           H  
HETATM   48  H21 UNL     1      -2.376  -2.992   0.624  1.00  0.00           H  
HETATM   49  H22 UNL     1      -2.750   1.097   0.721  1.00  0.00           H  
HETATM   50  H23 UNL     1      -1.448   2.092  -3.096  1.00  0.00           H  
HETATM   51  H24 UNL     1      -0.792   3.313  -1.991  1.00  0.00           H  
HETATM   52  H25 UNL     1       0.256   1.983  -2.529  1.00  0.00           H  
HETATM   53  H26 UNL     1      -2.054   2.913   0.008  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   11   31
CONECT    6    7    8    8
CONECT    7   32   33   34
CONECT    8    9   35
CONECT    9   10   36   37
CONECT   10   11   16   25
CONECT   11   12   38
CONECT   12   13
CONECT   13   14   15   15
CONECT   14   39   40   41
CONECT   16   17   23   42
CONECT   17   18   19   43
CONECT   18   44   45   46
CONECT   19   20   47   48
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   24   49
CONECT   24   25
CONECT   25   26   27
CONECT   26   50   51   52
CONECT   27   53
END

HMDB0039811
     RDKit          3D
Cyclocalopin B
 53 55  0  0  0  0  0  0  0  0999 V2000
    2.3879   -3.6713    1.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5807   -2.3042    1.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5258   -1.5782    1.7001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7541   -1.8025    0.3406 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8786   -0.5234   -0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1789   -0.5984   -1.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -0.7504   -2.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1502   -0.5230   -2.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2455   -0.3736   -2.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5020    0.1635   -0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134    0.3929    0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0956    1.7513    0.0415 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1854    2.5617    1.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5990    3.9631    0.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9014    2.0230    2.2533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6177   -0.5764   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5743   -1.1003    1.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0012   -0.1754    2.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7131   -2.1573    1.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8934   -1.6455    0.6929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9855   -0.4559   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0729   -0.1270   -0.5311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8220    0.3901   -0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5759    1.0638   -1.2769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2426    1.4952   -1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7675    2.2061   -2.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3230    2.2803    0.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215   -4.0696    1.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243   -3.6411    2.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2096   -4.3207    1.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7650   -0.0670    0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2123   -1.1361   -1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324   -1.3968   -3.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9408    0.2659   -2.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3770   -0.5793   -3.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7937    0.1642   -2.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6917   -1.4159   -2.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4840    0.1602    1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4453    4.1041    0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638    4.4475    1.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7634    4.5991    0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9430   -1.3896   -0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6903   -1.6489    1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1114   -0.0323    2.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5329    0.7850    2.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7676   -0.7158    3.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9324   -2.4467    2.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3759   -2.9923    0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7502    1.0974    0.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4477    2.0919   -3.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917    3.3125   -1.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2560    1.9829   -2.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0535    2.9132    0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 11  5  1  0
 23 16  1  0
 25 10  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  0
  7 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 11 38  1  0
 14 39  1  0
 14 40  1  0
 14 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 23 49  1  0
 26 50  1  0
 26 51  1  0
 26 52  1  0
 27 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-(Acetyloxy)-2'-hydroxy-2',4,4'-trimethyl-7'-oxo-2',3'a,4',5',7',7'a-hexahydrospiro[cyclohexane-1,3'-furo[2,3-c]pyra]-3-en-5-yl acetic acid	HMDB

Chemical Formula

C₁₉H₂₆O₈

Average Molecular Weight

382.4049

Monoisotopic Molecular Weight

382.162767808

IUPAC Name

6-(acetyloxy)-2'-hydroxy-2',4,4'-trimethyl-7'-oxo-2',3'a,4',5',7',7'a-hexahydrospiro[cyclohexane-1,3'-furo[2,3-c]pyra]-3-en-5-yl acetate

Traditional Name

6-(acetyloxy)-2'-hydroxy-2',4,4'-trimethyl-7'-oxo-3'a,4',5',7'a-tetrahydrospiro[cyclohexane-1,3'-furo[2,3-c]pyra]-3-en-5-yl acetate

CAS Registry Number

Not Available

SMILES

CC1COC(=O)C2OC(C)(O)C3(CC=C(C)C(OC(C)=O)C3OC(C)=O)C12

InChI Identifier

InChI=1S/C19H26O8/c1-9-6-7-19(16(26-12(4)21)14(9)25-11(3)20)13-10(2)8-24-17(22)15(13)27-18(19,5)23/h6,10,13-16,23H,7-8H2,1-5H3

InChI Key

OAMXBKFTDLDKCN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furopyrans

Sub Class

Not Available

Direct Parent

Furopyrans

Alternative Parents

Substituents

Furopyran
Tricarboxylic acid or derivatives
Delta valerolactone
Delta_valerolactone
Oxane
Pyran
Furan
Tetrahydrofuran
Lactone
Hemiacetal
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039811)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039811)

Source

Endogenous

Endogenous (HMDB: HMDB0039811)

Plant

Plant (HMDB: HMDB0039811)

Exogenous

Food

Food (HMDB: HMDB0039811)

Vegetable

Mushroom

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0039811)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0039811)

Nutrient

Nutrient (HMDB: HMDB0039811)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039811)

Emulsifier (HMDB: HMDB0039811)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.05 g/L	ALOGPS
logP	1.28	ALOGPS
logP	0.73	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	11.74	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	108.36 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	91.71 m³·mol⁻¹	ChemAxon
Polarizability	37.85 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	188.083	31661259
DarkChem	[M-H]-	179.079	31661259
DeepCCS	[M-2H]-	227.135	30932474
DeepCCS	[M+Na]+	202.56	30932474
AllCCS	[M+H]+	188.2	32859911
AllCCS	[M+H-H2O]+	185.6	32859911
AllCCS	[M+NH4]+	190.6	32859911
AllCCS	[M+Na]+	191.3	32859911
AllCCS	[M-H]-	192.2	32859911
AllCCS	[M+Na-2H]-	192.6	32859911
AllCCS	[M+HCOO]-	193.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyclocalopin B	CC1COC(=O)C2OC(C)(O)C3(CC=C(C)C(OC(C)=O)C3OC(C)=O)C12	3696.4	Standard polar	33892256
Cyclocalopin B	CC1COC(=O)C2OC(C)(O)C3(CC=C(C)C(OC(C)=O)C3OC(C)=O)C12	2382.1	Standard non polar	33892256
Cyclocalopin B	CC1COC(=O)C2OC(C)(O)C3(CC=C(C)C(OC(C)=O)C3OC(C)=O)C12	2536.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cyclocalopin B,1TMS,isomer #1	CC(=O)OC1C(C)=CCC2(C1OC(C)=O)C1C(C)COC(=O)C1OC2(C)O[Si](C)(C)C	2514.8	Semi standard non polar	33892256
Cyclocalopin B,1TBDMS,isomer #1	CC(=O)OC1C(C)=CCC2(C1OC(C)=O)C1C(C)COC(=O)C1OC2(C)O[Si](C)(C)C(C)(C)C	2740.0	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 - Cyclocalopin B GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-1359000000-e07fb0fe0ec94e962ac3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclocalopin B GC-MS (1 TMS) - 70eV, Positive	splash10-000l-5219300000-e8a9534ba5b4bf4d2a8b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclocalopin B 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 - Cyclocalopin B 10V, Positive-QTOF	splash10-008c-0019000000-c79e871f1ef2c2304ca3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocalopin B 20V, Positive-QTOF	splash10-00ec-0249000000-07bd4b994825f30b2db3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocalopin B 40V, Positive-QTOF	splash10-01xc-9776000000-a673840c9a490e1b549c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocalopin B 10V, Negative-QTOF	splash10-0019-1029000000-3c6bf81795d18511f6cc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocalopin B 20V, Negative-QTOF	splash10-05br-3159000000-6eb9ac31f0219798b214	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocalopin B 40V, Negative-QTOF	splash10-0a4i-9072000000-74c1a13f63a0dcc0767c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocalopin B 10V, Positive-QTOF	splash10-001i-0009000000-8b747d803f9596fc32a9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocalopin B 20V, Positive-QTOF	splash10-001i-0249000000-7d4d16fcdb5de368c198	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocalopin B 40V, Positive-QTOF	splash10-0btc-7973000000-a015b1b539e9d83d9ee9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocalopin B 10V, Negative-QTOF	splash10-001i-0009000000-2b445fa388a881a1fcbb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocalopin B 20V, Negative-QTOF	splash10-053r-3029000000-c11269dd7a045f889094	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocalopin B 40V, Negative-QTOF	splash10-052f-9222000000-3b7ecced0087824b01ea	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
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

FDB019461

KNApSAcK ID

Not Available

Chemspider ID

35014880

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73118466

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 Cyclocalopin B (HMDB0039811)

MOL for HMDB0039811 (Cyclocalopin B)

3D MOL for HMDB0039811 (Cyclocalopin B)

3D SDF for HMDB0039811 (Cyclocalopin B)

3D-SDF for HMDB0039811 (Cyclocalopin B)

PDB for HMDB0039811 (Cyclocalopin B)

3D PDB for HMDB0039811 (Cyclocalopin B)

SMILES for HMDB0039811 (Cyclocalopin B)

INCHI for HMDB0039811 (Cyclocalopin B)

Structure for HMDB0039811 (Cyclocalopin B)

3D Structure for HMDB0039811 (Cyclocalopin B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra