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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:03:22 UTC

Update Date

2022-03-07 02:53:40 UTC

HMDB ID

HMDB0033340

Secondary Accession Numbers

HMDB33340

Metabolite Identification

Common Name

Mollicellin B

Description

Mollicellin B belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position. Mollicellin B is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on Mollicellin B.

Structure

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

  Mrv0541 05061307042D          

 28 31  0  0  0  0            999 V2000
    0.7254    3.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5134    3.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1419    1.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4776    0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4025    2.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1358    1.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4429    2.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6869    0.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658    2.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3876    2.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465    1.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429    1.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    2.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9049    1.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4926    1.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7695    2.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0307    2.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6185    2.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098    1.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2366    3.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3171    1.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4905    0.1793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0796    0.7386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9256    3.5748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8267    3.9428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7767    1.4536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0595    3.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5480    1.1288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
  9  5  2  0  0  0  0
 10  2  1  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 12 11  2  0  0  0  0
 13  7  1  0  0  0  0
 14  6  2  0  0  0  0
 15  6  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  2  0  0  0  0
 17 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 10  1  0  0  0  0
 18 15  2  0  0  0  0
 19 11  1  0  0  0  0
 19 16  2  0  0  0  0
 20 16  1  0  0  0  0
 21  3  1  0  0  0  0
 21  4  1  0  0  0  0
 21  7  1  0  0  0  0
 22  8  2  0  0  0  0
 23 12  1  0  0  0  0
 24 13  2  0  0  0  0
 25 20  2  0  0  0  0
 26 15  1  0  0  0  0
 26 19  1  0  0  0  0
 27 18  1  0  0  0  0
 27 20  1  0  0  0  0
 28 14  1  0  0  0  0
 28 21  1  0  0  0  0
M  END

HMDB0033340
     RDKit          3D
Mollicellin B
 46 49  0  0  0  0  0  0  0  0999 V2000
   -5.0582   -2.2666    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5581   -0.9907   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4164    0.0615   -0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9576    1.2495   -0.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8473    2.2501   -1.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6143    1.4779   -1.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0906    2.7217   -1.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8776    3.6383   -1.9887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288    0.4680   -0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2179   -0.7007   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4084   -1.8644    0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0227   -2.9331    0.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0954   -1.8291    0.5628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1258   -0.8460    0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2794    0.3292   -0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8362    1.1452   -0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0606    0.8281    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1530   -0.3652    0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0767   -1.2140    0.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155   -2.4943    1.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4505   -0.6935    1.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6713   -1.8405    1.6899 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4747    0.4090    1.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4407    1.0660   -0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5513    2.0571   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5959   -0.0509   -1.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1701    1.6840   -0.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035    0.8805   -1.0460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6974   -2.5369    1.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2672   -3.0663   -0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1335   -2.0083    0.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4782   -0.1320   -0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8369    2.1971   -1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0376    2.8721   -1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7321    2.0712   -1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8773   -3.2182    1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5897   -2.2944    2.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076   -2.9854    1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4791    0.0061    1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1765    1.1765    2.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4423    1.6710    0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7683    2.1423   -1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2866    3.0171    0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6930   -0.1437   -1.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4860    0.1007   -1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7180   -1.0460   -0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 15 28  1  0
 10  2  1  0
 19 14  1  0
 28  9  1  0
 27 17  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  5 33  1  0
  7 34  1  0
 16 35  1  0
 20 36  1  0
 20 37  1  0
 20 38  1  0
 23 39  1  0
 23 40  1  0
 25 41  1  0
 25 42  1  0
 25 43  1  0
 26 44  1  0
 26 45  1  0
 26 46  1  0
M  END

  Mrv0541 05061307042D          

 28 31  0  0  0  0            999 V2000
    0.7254    3.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5134    3.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1419    1.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4776    0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4025    2.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1358    1.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4429    2.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6869    0.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658    2.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3876    2.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465    1.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429    1.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    2.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9049    1.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4926    1.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7695    2.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0307    2.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6185    2.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098    1.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2366    3.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3171    1.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4905    0.1793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0796    0.7386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9256    3.5748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8267    3.9428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7767    1.4536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0595    3.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5480    1.1288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
  9  5  2  0  0  0  0
 10  2  1  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 12 11  2  0  0  0  0
 13  7  1  0  0  0  0
 14  6  2  0  0  0  0
 15  6  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  2  0  0  0  0
 17 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 10  1  0  0  0  0
 18 15  2  0  0  0  0
 19 11  1  0  0  0  0
 19 16  2  0  0  0  0
 20 16  1  0  0  0  0
 21  3  1  0  0  0  0
 21  4  1  0  0  0  0
 21  7  1  0  0  0  0
 22  8  2  0  0  0  0
 23 12  1  0  0  0  0
 24 13  2  0  0  0  0
 25 20  2  0  0  0  0
 26 15  1  0  0  0  0
 26 19  1  0  0  0  0
 27 18  1  0  0  0  0
 27 20  1  0  0  0  0
 28 14  1  0  0  0  0
 28 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033340

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(O)=C(C=O)C2=C1C(=O)OC1=C(O2)C=C2OC(C)(C)CC(=O)C2=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C21H18O7/c1-9-5-12(23)11(8-22)19-16(9)20(25)27-18-10(2)17-13(24)7-21(3,4)28-14(17)6-15(18)26-19/h5-6,8,23H,7H2,1-4H3

> <INCHI_KEY>
OMOOHFQAZTVBPK-UHFFFAOYSA-N

> <FORMULA>
C21H18O7

> <MOLECULAR_WEIGHT>
382.3634

> <EXACT_MASS>
382.10525293

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.61964818618473

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-7,12,16,16-tetramethyl-9,14-dioxo-2,10,17-trioxatetracyclo[9.8.0.0³,⁸.0¹³,¹⁸]nonadeca-1(11),3(8),4,6,12,18-hexaene-4-carbaldehyde

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
4.0829721023333345

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.062165354322282

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.862671695228174

> <JCHEM_PKA_STRONGEST_BASIC>
-4.918834629242234

> <JCHEM_POLAR_SURFACE_AREA>
99.13000000000001

> <JCHEM_REFRACTIVITY>
100.75429999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-7,12,16,16-tetramethyl-9,14-dioxo-2,10,17-trioxatetracyclo[9.8.0.0³,⁸.0¹³,¹⁸]nonadeca-1(11),3(8),4,6,12,18-hexaene-4-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033340
     RDKit          3D
Mollicellin B
 46 49  0  0  0  0  0  0  0  0999 V2000
   -5.0582   -2.2666    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5581   -0.9907   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4164    0.0615   -0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9576    1.2495   -0.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8473    2.2501   -1.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6143    1.4779   -1.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0906    2.7217   -1.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8776    3.6383   -1.9887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288    0.4680   -0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2179   -0.7007   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4084   -1.8644    0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0227   -2.9331    0.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0954   -1.8291    0.5628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1258   -0.8460    0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2794    0.3292   -0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8362    1.1452   -0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0606    0.8281    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1530   -0.3652    0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0767   -1.2140    0.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155   -2.4943    1.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4505   -0.6935    1.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6713   -1.8405    1.6899 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4747    0.4090    1.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4407    1.0660   -0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5513    2.0571   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5959   -0.0509   -1.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1701    1.6840   -0.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035    0.8805   -1.0460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6974   -2.5369    1.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2672   -3.0663   -0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1335   -2.0083    0.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4782   -0.1320   -0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8369    2.1971   -1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0376    2.8721   -1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7321    2.0712   -1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8773   -3.2182    1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5897   -2.2944    2.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076   -2.9854    1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4791    0.0061    1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1765    1.1765    2.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4423    1.6710    0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7683    2.1423   -1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2866    3.0171    0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6930   -0.1437   -1.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4860    0.1007   -1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7180   -1.0460   -0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 15 28  1  0
 10  2  1  0
 19 14  1  0
 28  9  1  0
 27 17  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  5 33  1  0
  7 34  1  0
 16 35  1  0
 20 36  1  0
 20 37  1  0
 20 38  1  0
 23 39  1  0
 23 40  1  0
 25 41  1  0
 25 42  1  0
 25 43  1  0
 26 44  1  0
 26 45  1  0
 26 46  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.354   6.576   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.425   7.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.332   2.698   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.092   1.154   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.751   3.977   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.720   2.514   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.027   4.187   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.149   0.683   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.803   5.102   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.190   5.558   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.700   2.156   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.200   2.504   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.826   5.151   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.156   3.072   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.520   3.479   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.303   4.754   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.391   4.593   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.755   5.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.752   3.281   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.175   6.024   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.792   2.665   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.649   0.335   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.149   1.379   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      11.061   6.673   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       3.410   7.360   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.183   2.713   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.711   6.133   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      10.356   2.107   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3   21                                                            
CONECT    4   21                                                            
CONECT    5    9   12                                                       
CONECT    6   14   15                                                       
CONECT    7   13   21                                                       
CONECT    8   11   22                                                       
CONECT    9    1    5   16                                                  
CONECT   10    2   17   18                                                  
CONECT   11    8   12   19                                                  
CONECT   12    5   11   23                                                  
CONECT   13    7   17   24                                                  
CONECT   14    6   17   28                                                  
CONECT   15    6   18   26                                                  
CONECT   16    9   19   20                                                  
CONECT   17   10   13   14                                                  
CONECT   18   10   15   27                                                  
CONECT   19   11   16   26                                                  
CONECT   20   16   25   27                                                  
CONECT   21    3    4    7   28                                             
CONECT   22    8                                                            
CONECT   23   12                                                            
CONECT   24   13                                                            
CONECT   25   20                                                            
CONECT   26   15   19                                                       
CONECT   27   18   20                                                       
CONECT   28   14   21                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0033340
HETATM    1  C1  UNL     1      -5.058  -2.267   0.449  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.558  -0.991  -0.098  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.416   0.061  -0.463  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.958   1.250  -0.966  1.00  0.00           C  
HETATM    5  O1  UNL     1      -5.847   2.250  -1.309  1.00  0.00           O  
HETATM    6  C5  UNL     1      -3.614   1.478  -1.143  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.091   2.722  -1.673  1.00  0.00           C  
HETATM    8  O2  UNL     1      -3.878   3.638  -1.989  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.729   0.468  -0.797  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.218  -0.701  -0.299  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.408  -1.864   0.108  1.00  0.00           C  
HETATM   12  O3  UNL     1      -3.023  -2.933   0.008  1.00  0.00           O  
HETATM   13  O4  UNL     1      -1.095  -1.829   0.563  1.00  0.00           O  
HETATM   14  C10 UNL     1      -0.126  -0.846   0.303  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.279   0.329  -0.401  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.836   1.145  -0.524  1.00  0.00           C  
HETATM   17  C13 UNL     1       2.061   0.828   0.020  1.00  0.00           C  
HETATM   18  C14 UNL     1       2.153  -0.365   0.716  1.00  0.00           C  
HETATM   19  C15 UNL     1       1.077  -1.214   0.869  1.00  0.00           C  
HETATM   20  C16 UNL     1       1.215  -2.494   1.627  1.00  0.00           C  
HETATM   21  C17 UNL     1       3.451  -0.694   1.288  1.00  0.00           C  
HETATM   22  O5  UNL     1       3.671  -1.840   1.690  1.00  0.00           O  
HETATM   23  C18 UNL     1       4.475   0.409   1.359  1.00  0.00           C  
HETATM   24  C19 UNL     1       4.441   1.066  -0.024  1.00  0.00           C  
HETATM   25  C20 UNL     1       5.551   2.057  -0.194  1.00  0.00           C  
HETATM   26  C21 UNL     1       4.596  -0.051  -1.035  1.00  0.00           C  
HETATM   27  O6  UNL     1       3.170   1.684  -0.127  1.00  0.00           O  
HETATM   28  O7  UNL     1      -1.404   0.881  -1.046  1.00  0.00           O  
HETATM   29  H1  UNL     1      -4.697  -2.537   1.460  1.00  0.00           H  
HETATM   30  H2  UNL     1      -5.267  -3.066  -0.254  1.00  0.00           H  
HETATM   31  H3  UNL     1      -6.134  -2.008   0.746  1.00  0.00           H  
HETATM   32  H4  UNL     1      -6.478  -0.132  -0.318  1.00  0.00           H  
HETATM   33  H5  UNL     1      -6.837   2.197  -1.225  1.00  0.00           H  
HETATM   34  H6  UNL     1      -2.038   2.872  -1.801  1.00  0.00           H  
HETATM   35  H7  UNL     1       0.732   2.071  -1.073  1.00  0.00           H  
HETATM   36  H8  UNL     1       1.877  -3.218   1.104  1.00  0.00           H  
HETATM   37  H9  UNL     1       1.590  -2.294   2.650  1.00  0.00           H  
HETATM   38  H10 UNL     1       0.208  -2.985   1.647  1.00  0.00           H  
HETATM   39  H11 UNL     1       5.479   0.006   1.577  1.00  0.00           H  
HETATM   40  H12 UNL     1       4.177   1.176   2.107  1.00  0.00           H  
HETATM   41  H13 UNL     1       6.442   1.671   0.333  1.00  0.00           H  
HETATM   42  H14 UNL     1       5.768   2.142  -1.279  1.00  0.00           H  
HETATM   43  H15 UNL     1       5.287   3.017   0.276  1.00  0.00           H  
HETATM   44  H16 UNL     1       3.693  -0.144  -1.688  1.00  0.00           H  
HETATM   45  H17 UNL     1       5.486   0.101  -1.693  1.00  0.00           H  
HETATM   46  H18 UNL     1       4.718  -1.046  -0.559  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    3   10
CONECT    3    4   32
CONECT    4    5    6    6
CONECT    5   33
CONECT    6    7    9
CONECT    7    8    8   34
CONECT    9   10   10   28
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   14
CONECT   14   15   15   19
CONECT   15   16   28
CONECT   16   17   17   35
CONECT   17   18   27
CONECT   18   19   19   21
CONECT   19   20
CONECT   20   36   37   38
CONECT   21   22   22   23
CONECT   23   24   39   40
CONECT   24   25   26   27
CONECT   25   41   42   43
CONECT   26   44   45   46
END

HMDB0033340
     RDKit          3D
Mollicellin B
 46 49  0  0  0  0  0  0  0  0999 V2000
   -5.0582   -2.2666    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5581   -0.9907   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4164    0.0615   -0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9576    1.2495   -0.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8473    2.2501   -1.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6143    1.4779   -1.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0906    2.7217   -1.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8776    3.6383   -1.9887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288    0.4680   -0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2179   -0.7007   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4084   -1.8644    0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0227   -2.9331    0.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0954   -1.8291    0.5628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1258   -0.8460    0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2794    0.3292   -0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8362    1.1452   -0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0606    0.8281    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1530   -0.3652    0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0767   -1.2140    0.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155   -2.4943    1.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4505   -0.6935    1.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6713   -1.8405    1.6899 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4747    0.4090    1.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4407    1.0660   -0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5513    2.0571   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5959   -0.0509   -1.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1701    1.6840   -0.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035    0.8805   -1.0460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6974   -2.5369    1.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2672   -3.0663   -0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1335   -2.0083    0.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4782   -0.1320   -0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8369    2.1971   -1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0376    2.8721   -1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7321    2.0712   -1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8773   -3.2182    1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5897   -2.2944    2.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076   -2.9854    1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4791    0.0061    1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1765    1.1765    2.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4423    1.6710    0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7683    2.1423   -1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2866    3.0171    0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6930   -0.1437   -1.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4860    0.1007   -1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7180   -1.0460   -0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 15 28  1  0
 10  2  1  0
 19 14  1  0
 28  9  1  0
 27 17  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  5 33  1  0
  7 34  1  0
 16 35  1  0
 20 36  1  0
 20 37  1  0
 20 38  1  0
 23 39  1  0
 23 40  1  0
 25 41  1  0
 25 42  1  0
 25 43  1  0
 26 44  1  0
 26 45  1  0
 26 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₁₈O₇

Average Molecular Weight

382.3634

Monoisotopic Molecular Weight

382.10525293

IUPAC Name

5-hydroxy-7,12,16,16-tetramethyl-9,14-dioxo-2,10,17-trioxatetracyclo[9.8.0.0³,⁸.0¹³,¹⁸]nonadeca-1(11),3(8),4,6,12,18-hexaene-4-carbaldehyde

Traditional Name

5-hydroxy-7,12,16,16-tetramethyl-9,14-dioxo-2,10,17-trioxatetracyclo[9.8.0.0³,⁸.0¹³,¹⁸]nonadeca-1(11),3(8),4,6,12,18-hexaene-4-carbaldehyde

CAS Registry Number

68455-07-2

SMILES

CC1=CC(O)=C(C=O)C2=C1C(=O)OC1=C(O2)C=C2OC(C)(C)CC(=O)C2=C1C

InChI Identifier

InChI=1S/C21H18O7/c1-9-5-12(23)11(8-22)19-16(9)20(25)27-18-10(2)17-13(24)7-21(3,4)28-14(17)6-15(18)26-19/h5-6,8,23H,7H2,1-4H3

InChI Key

OMOOHFQAZTVBPK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

2,2-dimethyl-1-benzopyrans

Alternative Parents

Substituents

2,2-dimethyl-1-benzopyran
Chromone
Diaryl ether
Aryl ketone
Aryl alkyl ketone
Alkyl aryl ether
1,4-dioxepine
1-hydroxy-2-unsubstituted benzenoid
Aryl-aldehyde
Dioxepine
Benzenoid
Vinylogous acid
Carboxylic acid ester
Ketone
Lactone
Ether
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aldehyde
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organic heterotetracyclic compound (CHEBI:68801 )
phenols (CHEBI:68801 )
aldehyde (CHEBI:68801 )
depsidones (CHEBI:68801 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0033340)
Cell membrane (HMDB: HMDB0033340)

Source

Exogenous

Exogenous (HMDB: HMDB0033340)

Food

Food (HMDB: HMDB0033340)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033340)

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	0.02 g/L	ALOGPS
logP	3.21	ALOGPS
logP	4.08	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	6.86	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	99.13 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	100.75 m³·mol⁻¹	ChemAxon
Polarizability	38.62 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	188.678	31661259
DarkChem	[M-H]-	185.268	31661259
DeepCCS	[M+H]+	186.986	30932474
DeepCCS	[M-H]-	184.591	30932474
DeepCCS	[M-2H]-	217.932	30932474
DeepCCS	[M+Na]+	192.926	30932474
AllCCS	[M+H]+	187.0	32859911
AllCCS	[M+H-H2O]+	184.2	32859911
AllCCS	[M+NH4]+	189.6	32859911
AllCCS	[M+Na]+	190.3	32859911
AllCCS	[M-H]-	192.1	32859911
AllCCS	[M+Na-2H]-	191.4	32859911
AllCCS	[M+HCOO]-	190.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mollicellin B	CC1=CC(O)=C(C=O)C2=C1C(=O)OC1=C(O2)C=C2OC(C)(C)CC(=O)C2=C1C	4330.5	Standard polar	33892256
Mollicellin B	CC1=CC(O)=C(C=O)C2=C1C(=O)OC1=C(O2)C=C2OC(C)(C)CC(=O)C2=C1C	3089.7	Standard non polar	33892256
Mollicellin B	CC1=CC(O)=C(C=O)C2=C1C(=O)OC1=C(O2)C=C2OC(C)(C)CC(=O)C2=C1C	3171.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mollicellin B,1TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C(C=O)C2=C1C(=O)OC1=C(C=C3OC(C)(C)CC(=O)C3=C1C)O2	3101.9	Semi standard non polar	33892256
Mollicellin B,1TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=C(C=O)C2=C1C(=O)OC1=C(C=C3OC(C)(C)CC(=O)C3=C1C)O2	3328.1	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 - Mollicellin B GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-1449000000-6566066d6bf7ed107989	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mollicellin B GC-MS (1 TMS) - 70eV, Positive	splash10-00dr-3184900000-990176e3e229b0200ac3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mollicellin B GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mollicellin 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 - Mollicellin B 10V, Positive-QTOF	splash10-001i-0019000000-25a486a0a7554a7b89bd	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mollicellin B 20V, Positive-QTOF	splash10-003r-1229000000-debf93faa84d5ee23fc7	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mollicellin B 40V, Positive-QTOF	splash10-0bvi-5911000000-ccdaecdcee7758c14289	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mollicellin B 10V, Negative-QTOF	splash10-001i-0009000000-1d7899033084ad7a21af	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mollicellin B 20V, Negative-QTOF	splash10-001i-1009000000-887de0db075612d2a674	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mollicellin B 40V, Negative-QTOF	splash10-0a4i-9532000000-06b212c2915980bde9f8	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mollicellin B 10V, Negative-QTOF	splash10-0f89-0009000000-bc503cbcff3bfc0abf37	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mollicellin B 20V, Negative-QTOF	splash10-0f89-0009000000-273b3dc2dcf5cf24d9c3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mollicellin B 40V, Negative-QTOF	splash10-0002-1096000000-68f4a04c818ead45b8ad	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mollicellin B 10V, Positive-QTOF	splash10-001i-0009000000-f5b810b3d9f2d17cf019	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mollicellin B 20V, Positive-QTOF	splash10-00lu-0019000000-29b9a9e9dfbc1caa366a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mollicellin B 40V, Positive-QTOF	splash10-002e-2169000000-ccee1a59a212312d9d2a	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

FDB011368

KNApSAcK ID

Not Available

Chemspider ID

134711

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

152839

PDB ID

Not Available

ChEBI ID

68801

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 Mollicellin B (HMDB0033340)

MOL for HMDB0033340 (Mollicellin B)

3D MOL for HMDB0033340 (Mollicellin B)

3D SDF for HMDB0033340 (Mollicellin B)

3D-SDF for HMDB0033340 (Mollicellin B)

PDB for HMDB0033340 (Mollicellin B)

3D PDB for HMDB0033340 (Mollicellin B)

SMILES for HMDB0033340 (Mollicellin B)

INCHI for HMDB0033340 (Mollicellin B)

Structure for HMDB0033340 (Mollicellin B)

3D Structure for HMDB0033340 (Mollicellin B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra