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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:34:59 UTC

Update Date

2022-03-07 02:52:26 UTC

HMDB ID

HMDB0030134

Secondary Accession Numbers

HMDB30134

Metabolite Identification

Common Name

Asticolorin B

Description

Asticolorin B belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring. Asticolorin B is an extremely weak basic (essentially neutral) compound (based on its pKa). Mycotoxin from Aspergillus multicolor.

Structure

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


  Mrv0541 05061305012D          

 40 47  0  0  0  0            999 V2000
    8.0400   -1.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7390   -1.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9360    0.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0794   -0.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5071   -0.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6505   -0.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7346   -0.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4336   -0.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8839   -1.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5829   -1.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0794   -2.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216   -0.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2195   -1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9185   -1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9360    0.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0794   -1.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6505   -1.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9141   -0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6131   -0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635   -1.9731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7625   -1.9731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7939   -2.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3650   -2.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3650   -1.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7939   -1.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5785   -1.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775   -1.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5071   -1.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5071   -2.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9360   -1.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216   -2.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216   -1.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9360   -2.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4292    0.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282    0.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216   -3.6231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9360   -3.2106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5785   -2.6406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775   -2.6406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6505   -2.7981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  0  0  0  0
 13  7  2  0  0  0  0
 13  9  1  0  0  0  0
 14  2  1  0  0  0  0
 14  8  2  0  0  0  0
 14 10  1  0  0  0  0
 15  3  1  0  0  0  0
 15  6  2  0  0  0  0
 15 12  1  0  0  0  0
 16  4  1  0  0  0  0
 17  6  1  0  0  0  0
 18  7  1  0  0  0  0
 19  8  1  0  0  0  0
 20  9  2  0  0  0  0
 21 10  2  0  0  0  0
 22 11  1  0  0  0  0
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 37 33  1  0  0  0  0
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 38 22  1  0  0  0  0
 39 21  1  0  0  0  0
 39 29  1  0  0  0  0
 40 23  1  0  0  0  0
 40 33  1  0  0  0  0
M  END

HMDB0030134
     RDKit          3D
Asticolorin B
 68 75  0  0  0  0  0  0  0  0999 V2000
   -2.2741    1.7463   -2.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5275    1.3074   -1.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262    0.7635   -1.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2513    0.3906   -0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5388   -0.2737   -0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4816   -1.6160   -0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6441   -2.3411   -0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8622   -1.7468   -0.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0739   -2.2310   -0.9112 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9644   -1.3225   -0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3507   -1.3248   -0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0882   -0.2098   -0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5923   -0.2297   -0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4032    0.9255   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0029    0.9985   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4305    2.1860    0.2650 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2962   -0.1258   -0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9320   -0.3979   -0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7754    0.3411   -0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8450    1.7981    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2288   -2.1716   -0.8677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7906   -1.8514    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5912   -2.7838    1.1226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0518   -2.2854   -0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0593   -3.1197   -1.4674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2950   -1.7212   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5304   -2.1583   -0.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3565   -1.3123    0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7212   -1.3657    0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3722   -0.3502    1.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8436   -0.3687    1.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6247    0.7232    1.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2570    0.7631    1.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6057    1.8698    2.0591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5752   -0.2411    0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2529   -0.4976    0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0215    0.2707    0.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9630    0.7987    2.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1383    1.4950   -0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7641   -0.4963    0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7222    0.8221   -3.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1232    2.4069   -2.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131    2.1959   -3.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1908    0.6042   -2.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2717    1.3191    0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9739    0.7694   -0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9292    3.0264    0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301    2.3607   -0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1152    2.0300    1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922    2.2428   -0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5761   -3.7038    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3850    0.1716    0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2010   -1.4049    1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1409    1.5259    2.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0110    2.6478    2.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9517    0.5352    2.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9648    1.8918    2.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6646    0.2665    2.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2071    1.8041   -0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2696   -0.5596    1.6193 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
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  5  6  2  0
  6  7  1  0
  7  8  2  0
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 38 65  1  0
 39 66  1  0
 39 67  1  0
 40 68  1  0
M  END


  Mrv0541 05061305012D          

 40 47  0  0  0  0            999 V2000
    8.0400   -1.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7390   -1.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9360    0.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0794   -0.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5071   -0.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6505   -0.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2216   -0.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5785   -2.6406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 18  7  1  0  0  0  0
 19  8  1  0  0  0  0
 20  9  2  0  0  0  0
 21 10  2  0  0  0  0
 22 11  1  0  0  0  0
 23 11  2  0  0  0  0
 24 16  2  0  0  0  0
 24 17  1  0  0  0  0
 24 23  1  0  0  0  0
 25 16  1  0  0  0  0
 25 22  2  0  0  0  0
 26 18  2  0  0  0  0
 26 20  1  0  0  0  0
 26 25  1  0  0  0  0
 27 19  2  0  0  0  0
 27 21  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 17  1  0  0  0  0
 31 29  1  0  0  0  0
 32  5  1  0  0  0  0
 32 12  1  0  0  0  0
 32 28  1  0  0  0  0
 32 30  1  0  0  0  0
 33 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 18  1  0  0  0  0
 35 19  1  0  0  0  0
 36 31  2  0  0  0  0
 37 33  1  0  0  0  0
 38 20  1  0  0  0  0
 38 22  1  0  0  0  0
 39 21  1  0  0  0  0
 39 29  1  0  0  0  0
 40 23  1  0  0  0  0
 40 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030134

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC2C3C(C)(C1)C1=C(OC4=CC(C)=CC(O)=C14)C(=O)C3(O)OC1=CC3=C(C4=C(O)C=C(C)C=C4O3)C(C)=C21

> <INCHI_IDENTIFIER>
InChI=1S/C33H28O7/c1-13-7-18(34)26-20(9-13)38-22-11-23-24(16(4)25(22)26)17-6-15(3)12-32(5)28-27-19(35)8-14(2)10-21(27)39-29(28)31(36)33(37,40-23)30(17)32/h6-11,17,30,34-35,37H,12H2,1-5H3

> <INCHI_KEY>
QPGYUCLUVQROTF-UHFFFAOYSA-N

> <FORMULA>
C33H28O7

> <MOLECULAR_WEIGHT>
536.5712

> <EXACT_MASS>
536.18350325

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
60.13339255162414

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,16,24-trihydroxy-3,8,22,27,29-pentamethyl-11,15,19-trioxaoctacyclo[14.14.1.0²,¹⁴.0⁴,¹².0⁵,¹⁰.0¹⁸,²⁶.0²⁰,²⁵.0²⁷,³¹]hentriaconta-2,4(12),5,7,9,13,18(26),20,22,24,29-undecaen-17-one

> <ALOGPS_LOGP>
5.08

> <JCHEM_LOGP>
6.489091477666667

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.11764655762335

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.284212956491427

> <JCHEM_PKA_STRONGEST_BASIC>
-2.888831268506528

> <JCHEM_POLAR_SURFACE_AREA>
113.27000000000001

> <JCHEM_REFRACTIVITY>
149.52850000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,16,24-trihydroxy-3,8,22,27,29-pentamethyl-11,15,19-trioxaoctacyclo[14.14.1.0²,¹⁴.0⁴,¹².0⁵,¹⁰.0¹⁸,²⁶.0²⁰,²⁵.0²⁷,³¹]hentriaconta-2,4(12),5,7,9,13,18(26),20,22,24,29-undecaen-17-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030134
     RDKit          3D
Asticolorin B
 68 75  0  0  0  0  0  0  0  0999 V2000
   -2.2741    1.7463   -2.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5275    1.3074   -1.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262    0.7635   -1.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2513    0.3906   -0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5388   -0.2737   -0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4816   -1.6160   -0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6441   -2.3411   -0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8622   -1.7468   -0.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0739   -2.2310   -0.9112 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9644   -1.3225   -0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3507   -1.3248   -0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0882   -0.2098   -0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5923   -0.2297   -0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4032    0.9255   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0029    0.9985   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4305    2.1860    0.2650 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2962   -0.1258   -0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9320   -0.3979   -0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7754    0.3411   -0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8450    1.7981    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2288   -2.1716   -0.8677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7906   -1.8514    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5912   -2.7838    1.1226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0518   -2.2854   -0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0593   -3.1197   -1.4674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2950   -1.7212   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5304   -2.1583   -0.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3565   -1.3123    0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7212   -1.3657    0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3722   -0.3502    1.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8436   -0.3687    1.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6247    0.7232    1.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2570    0.7631    1.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6057    1.8698    2.0591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5752   -0.2411    0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2529   -0.4976    0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0215    0.2707    0.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9630    0.7987    2.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1383    1.4950   -0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7641   -0.4963    0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7222    0.8221   -3.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1232    2.4069   -2.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131    2.1959   -3.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1908    0.6042   -2.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2717    1.3191    0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6011   -3.4022   -1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8590   -2.2471   -0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9415   -1.0370   -1.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9521   -0.3178    0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9739    0.7694   -0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9501    1.8257    0.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9292    3.0264    0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301    2.3607   -0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1152    2.0300    1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922    2.2428   -0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5761   -3.7038    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2695   -2.2186    0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0252    0.2370    2.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3850    0.1716    0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2010   -1.4049    1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1409    1.5259    2.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0110    2.6478    2.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9517    0.5352    2.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9648    1.8918    2.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6646    0.2665    2.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6011    2.3724    0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2071    1.8041   -0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2696   -0.5596    1.6193 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
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
  6 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 39  2  1  0
 40  4  1  0
 19  5  1  0
 40 22  1  0
 18  8  1  0
 36 26  2  0
 17 10  1  0
 35 28  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  4 45  1  0
  7 46  1  0
 11 47  1  0
 13 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 16 52  1  0
 20 53  1  0
 20 54  1  0
 20 55  1  0
 23 56  1  0
 29 57  1  0
 31 58  1  0
 31 59  1  0
 31 60  1  0
 32 61  1  0
 34 62  1  0
 38 63  1  0
 38 64  1  0
 38 65  1  0
 39 66  1  0
 39 67  1  0
 40 68  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      15.008  -1.954   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.113  -1.954   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.614   1.707   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.615  -0.603   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.947  -1.373   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.948  -0.603   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.571  -0.869   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.676  -0.869   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.850  -3.522   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.955  -3.522   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.615  -5.223   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.280  -0.603   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.476  -2.115   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.581  -2.115   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.614   0.167   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.615  -2.143   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.948  -2.143   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.040  -1.030   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.144  -1.030   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.319  -3.683   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.423  -3.683   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.949  -4.453   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.281  -4.453   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.281  -2.913   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.949  -2.913   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.413  -2.437   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.518  -2.437   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.947  -2.913   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.947  -4.453   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.614  -2.913   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.280  -5.223   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.280  -2.143   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.614  -4.453   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.135   0.215   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -0.239   0.215   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.280  -6.763   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       3.614  -5.993   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      10.413  -4.929   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -0.518  -4.929   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       4.948  -5.223   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4   16                                                            
CONECT    5   32                                                            
CONECT    6   15   17                                                       
CONECT    7   13   18                                                       
CONECT    8   14   19                                                       
CONECT    9   13   20                                                       
CONECT   10   14   21                                                       
CONECT   11   22   23                                                       
CONECT   12   15   32                                                       
CONECT   13    1    7    9                                                  
CONECT   14    2    8   10                                                  
CONECT   15    3    6   12                                                  
CONECT   16    4   24   25                                                  
CONECT   17    6   24   30                                                  
CONECT   18    7   26   34                                                  
CONECT   19    8   27   35                                                  
CONECT   20    9   26   38                                                  
CONECT   21   10   27   39                                                  
CONECT   22   11   25   38                                                  
CONECT   23   11   24   40                                                  
CONECT   24   16   17   23                                                  
CONECT   25   16   22   26                                                  
CONECT   26   18   20   25                                                  
CONECT   27   19   21   28                                                  
CONECT   28   27   29   32                                                  
CONECT   29   28   31   39                                                  
CONECT   30   17   32   33                                                  
CONECT   31   29   33   36                                                  
CONECT   32    5   12   28   30                                             
CONECT   33   30   31   37   40                                             
CONECT   34   18                                                            
CONECT   35   19                                                            
CONECT   36   31                                                            
CONECT   37   33                                                            
CONECT   38   20   22                                                       
CONECT   39   21   29                                                       
CONECT   40   23   33                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   94    0
END

COMPND    HMDB0030134
HETATM    1  C1  UNL     1      -2.274   1.746  -2.637  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.527   1.307  -1.432  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.326   0.763  -1.482  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.251   0.391  -0.164  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.539  -0.274  -0.376  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.482  -1.616  -0.728  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.644  -2.341  -0.926  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.862  -1.747  -0.778  1.00  0.00           C  
HETATM    9  O1  UNL     1       5.074  -2.231  -0.911  1.00  0.00           O  
HETATM   10  C9  UNL     1       5.964  -1.322  -0.676  1.00  0.00           C  
HETATM   11  C10 UNL     1       7.351  -1.325  -0.681  1.00  0.00           C  
HETATM   12  C11 UNL     1       8.088  -0.210  -0.387  1.00  0.00           C  
HETATM   13  C12 UNL     1       9.592  -0.230  -0.400  1.00  0.00           C  
HETATM   14  C13 UNL     1       7.403   0.925  -0.082  1.00  0.00           C  
HETATM   15  C14 UNL     1       6.003   0.998  -0.058  1.00  0.00           C  
HETATM   16  O2  UNL     1       5.431   2.186   0.265  1.00  0.00           O  
HETATM   17  C15 UNL     1       5.296  -0.126  -0.357  1.00  0.00           C  
HETATM   18  C16 UNL     1       3.932  -0.398  -0.425  1.00  0.00           C  
HETATM   19  C17 UNL     1       2.775   0.341  -0.226  1.00  0.00           C  
HETATM   20  C18 UNL     1       2.845   1.798   0.079  1.00  0.00           C  
HETATM   21  O3  UNL     1       0.229  -2.172  -0.868  1.00  0.00           O  
HETATM   22  C19 UNL     1      -0.791  -1.851   0.054  1.00  0.00           C  
HETATM   23  O4  UNL     1      -0.591  -2.784   1.123  1.00  0.00           O  
HETATM   24  C20 UNL     1      -2.052  -2.285  -0.541  1.00  0.00           C  
HETATM   25  O5  UNL     1      -2.059  -3.120  -1.467  1.00  0.00           O  
HETATM   26  C21 UNL     1      -3.295  -1.721  -0.027  1.00  0.00           C  
HETATM   27  O6  UNL     1      -4.530  -2.158  -0.035  1.00  0.00           O  
HETATM   28  C22 UNL     1      -5.357  -1.312   0.549  1.00  0.00           C  
HETATM   29  C23 UNL     1      -6.721  -1.366   0.762  1.00  0.00           C  
HETATM   30  C24 UNL     1      -7.372  -0.350   1.401  1.00  0.00           C  
HETATM   31  C25 UNL     1      -8.844  -0.369   1.652  1.00  0.00           C  
HETATM   32  C26 UNL     1      -6.625   0.723   1.824  1.00  0.00           C  
HETATM   33  C27 UNL     1      -5.257   0.763   1.604  1.00  0.00           C  
HETATM   34  O7  UNL     1      -4.606   1.870   2.059  1.00  0.00           O  
HETATM   35  C28 UNL     1      -4.575  -0.241   0.967  1.00  0.00           C  
HETATM   36  C29 UNL     1      -3.253  -0.498   0.601  1.00  0.00           C  
HETATM   37  C30 UNL     1      -2.022   0.271   0.787  1.00  0.00           C  
HETATM   38  C31 UNL     1      -1.963   0.799   2.237  1.00  0.00           C  
HETATM   39  C32 UNL     1      -2.138   1.495  -0.100  1.00  0.00           C  
HETATM   40  C33 UNL     1      -0.764  -0.496   0.600  1.00  0.00           C  
HETATM   41  H1  UNL     1      -2.722   0.822  -3.086  1.00  0.00           H  
HETATM   42  H2  UNL     1      -3.123   2.407  -2.381  1.00  0.00           H  
HETATM   43  H3  UNL     1      -1.613   2.196  -3.407  1.00  0.00           H  
HETATM   44  H4  UNL     1       0.191   0.604  -2.405  1.00  0.00           H  
HETATM   45  H5  UNL     1       0.272   1.319   0.435  1.00  0.00           H  
HETATM   46  H6  UNL     1       2.601  -3.402  -1.206  1.00  0.00           H  
HETATM   47  H7  UNL     1       7.859  -2.247  -0.928  1.00  0.00           H  
HETATM   48  H8  UNL     1       9.941  -1.037  -1.049  1.00  0.00           H  
HETATM   49  H9  UNL     1       9.952  -0.318   0.649  1.00  0.00           H  
HETATM   50  H10 UNL     1       9.974   0.769  -0.754  1.00  0.00           H  
HETATM   51  H11 UNL     1       7.950   1.826   0.157  1.00  0.00           H  
HETATM   52  H12 UNL     1       5.929   3.026   0.488  1.00  0.00           H  
HETATM   53  H13 UNL     1       3.330   2.361  -0.758  1.00  0.00           H  
HETATM   54  H14 UNL     1       3.115   2.030   1.097  1.00  0.00           H  
HETATM   55  H15 UNL     1       1.792   2.243  -0.010  1.00  0.00           H  
HETATM   56  H16 UNL     1      -0.576  -3.704   0.773  1.00  0.00           H  
HETATM   57  H17 UNL     1      -7.270  -2.219   0.418  1.00  0.00           H  
HETATM   58  H18 UNL     1      -9.025   0.237   2.564  1.00  0.00           H  
HETATM   59  H19 UNL     1      -9.385   0.172   0.826  1.00  0.00           H  
HETATM   60  H20 UNL     1      -9.201  -1.405   1.743  1.00  0.00           H  
HETATM   61  H21 UNL     1      -7.141   1.526   2.329  1.00  0.00           H  
HETATM   62  H22 UNL     1      -5.011   2.648   2.531  1.00  0.00           H  
HETATM   63  H23 UNL     1      -0.952   0.535   2.704  1.00  0.00           H  
HETATM   64  H24 UNL     1      -1.965   1.892   2.285  1.00  0.00           H  
HETATM   65  H25 UNL     1      -2.665   0.266   2.899  1.00  0.00           H  
HETATM   66  H26 UNL     1      -1.601   2.372   0.367  1.00  0.00           H  
HETATM   67  H27 UNL     1      -3.207   1.804  -0.227  1.00  0.00           H  
HETATM   68  H28 UNL     1      -0.270  -0.560   1.619  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3    3   39
CONECT    3    4   44
CONECT    4    5   40   45
CONECT    5    6    6   19
CONECT    6    7   21
CONECT    7    8    8   46
CONECT    8    9   18
CONECT    9   10
CONECT   10   11   11   17
CONECT   11   12   47
CONECT   12   13   14   14
CONECT   13   48   49   50
CONECT   14   15   51
CONECT   15   16   17   17
CONECT   16   52
CONECT   17   18
CONECT   18   19   19
CONECT   19   20
CONECT   20   53   54   55
CONECT   21   22
CONECT   22   23   24   40
CONECT   23   56
CONECT   24   25   25   26
CONECT   26   27   36   36
CONECT   27   28
CONECT   28   29   29   35
CONECT   29   30   57
CONECT   30   31   32   32
CONECT   31   58   59   60
CONECT   32   33   61
CONECT   33   34   35   35
CONECT   34   62
CONECT   35   36
CONECT   36   37
CONECT   37   38   39   40
CONECT   38   63   64   65
CONECT   39   66   67
CONECT   40   68
END

HMDB0030134
     RDKit          3D
Asticolorin B
 68 75  0  0  0  0  0  0  0  0999 V2000
   -2.2741    1.7463   -2.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5275    1.3074   -1.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262    0.7635   -1.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2513    0.3906   -0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5388   -0.2737   -0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4816   -1.6160   -0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6441   -2.3411   -0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8622   -1.7468   -0.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0739   -2.2310   -0.9112 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9644   -1.3225   -0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3507   -1.3248   -0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0882   -0.2098   -0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5923   -0.2297   -0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4032    0.9255   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0029    0.9985   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4305    2.1860    0.2650 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2962   -0.1258   -0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9320   -0.3979   -0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7754    0.3411   -0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8450    1.7981    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2288   -2.1716   -0.8677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7906   -1.8514    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5912   -2.7838    1.1226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0518   -2.2854   -0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0593   -3.1197   -1.4674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2950   -1.7212   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5304   -2.1583   -0.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3565   -1.3123    0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7212   -1.3657    0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3722   -0.3502    1.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8436   -0.3687    1.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6247    0.7232    1.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2570    0.7631    1.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6057    1.8698    2.0591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5752   -0.2411    0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2529   -0.4976    0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0215    0.2707    0.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9630    0.7987    2.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1383    1.4950   -0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7641   -0.4963    0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7222    0.8221   -3.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1232    2.4069   -2.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131    2.1959   -3.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1908    0.6042   -2.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2717    1.3191    0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6011   -3.4022   -1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8590   -2.2471   -0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9415   -1.0370   -1.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9521   -0.3178    0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9739    0.7694   -0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9501    1.8257    0.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9292    3.0264    0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301    2.3607   -0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1152    2.0300    1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922    2.2428   -0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5761   -3.7038    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2695   -2.2186    0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0252    0.2370    2.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3850    0.1716    0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2010   -1.4049    1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1409    1.5259    2.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0110    2.6478    2.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9517    0.5352    2.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9648    1.8918    2.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6646    0.2665    2.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6011    2.3724    0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2071    1.8041   -0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2696   -0.5596    1.6193 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
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
  6 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 39  2  1  0
 40  4  1  0
 19  5  1  0
 40 22  1  0
 18  8  1  0
 36 26  2  0
 17 10  1  0
 35 28  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  4 45  1  0
  7 46  1  0
 11 47  1  0
 13 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 16 52  1  0
 20 53  1  0
 20 54  1  0
 20 55  1  0
 23 56  1  0
 29 57  1  0
 31 58  1  0
 31 59  1  0
 31 60  1  0
 32 61  1  0
 34 62  1  0
 38 63  1  0
 38 64  1  0
 38 65  1  0
 39 66  1  0
 39 67  1  0
 40 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₃H₂₈O₇

Average Molecular Weight

536.5712

Monoisotopic Molecular Weight

536.18350325

IUPAC Name

6,16,24-trihydroxy-3,8,22,27,29-pentamethyl-11,15,19-trioxaoctacyclo[14.14.1.0²,¹⁴.0⁴,¹².0⁵,¹⁰.0¹⁸,²⁶.0²⁰,²⁵.0²⁷,³¹]hentriaconta-2,4(12),5,7,9,13,18(26),20,22,24,29-undecaen-17-one

Traditional Name

CAS Registry Number

93376-71-7

SMILES

CC1=CC2C3C(C)(C1)C1=C(OC4=CC(C)=CC(O)=C14)C(=O)C3(O)OC1=CC3=C(C4=C(O)C=C(C)C=C4O3)C(C)=C21

InChI Identifier

InChI=1S/C33H28O7/c1-13-7-18(34)26-20(9-13)38-22-11-23-24(16(4)25(22)26)17-6-15(3)12-32(5)28-27-19(35)8-14(2)10-21(27)39-29(28)31(36)33(37,40-23)30(17)32/h6-11,17,30,34-35,37H,12H2,1-5H3

InChI Key

QPGYUCLUVQROTF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthenes

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0030134)

Cellular substructure

Membrane (HMDB: HMDB0030134)

Source

Endogenous

Endogenous (HMDB: HMDB0030134)

Exogenous

Food

Food (HMDB: HMDB0030134)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	320 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.012 g/L	ALOGPS
logP	5.08	ALOGPS
logP	6.49	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	8.28	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.27 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	149.53 m³·mol⁻¹	ChemAxon
Polarizability	60.13 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	221.759	31661259
DarkChem	[M-H]-	219.924	31661259
DeepCCS	[M-2H]-	259.433	30932474
DeepCCS	[M+Na]+	233.622	30932474
AllCCS	[M+H]+	232.9	32859911
AllCCS	[M+H-H2O]+	231.1	32859911
AllCCS	[M+NH4]+	234.6	32859911
AllCCS	[M+Na]+	235.0	32859911
AllCCS	[M-H]-	213.7	32859911
AllCCS	[M+Na-2H]-	214.2	32859911
AllCCS	[M+HCOO]-	215.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Asticolorin B	CC1=CC2C3C(C)(C1)C1=C(OC4=CC(C)=CC(O)=C14)C(=O)C3(O)OC1=CC3=C(C4=C(O)C=C(C)C=C4O3)C(C)=C21	5697.5	Standard polar	33892256
Asticolorin B	CC1=CC2C3C(C)(C1)C1=C(OC4=CC(C)=CC(O)=C14)C(=O)C3(O)OC1=CC3=C(C4=C(O)C=C(C)C=C4O3)C(C)=C21	4521.7	Standard non polar	33892256
Asticolorin B	CC1=CC2C3C(C)(C1)C1=C(OC4=CC(C)=CC(O)=C14)C(=O)C3(O)OC1=CC3=C(C4=C(O)C=C(C)C=C4O3)C(C)=C21	4840.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Asticolorin B,1TMS,isomer #1	CC1=CC2C3=C(C=C4OC5=CC(C)=CC(O)=C5C4=C3C)OC3(O)C(=O)C4=C(C5=C(O[Si](C)(C)C)C=C(C)C=C5O4)C(C)(C1)C23	4901.4	Semi standard non polar	33892256
Asticolorin B,1TMS,isomer #2	CC1=CC2C3=C(C=C4OC5=CC(C)=CC(O)=C5C4=C3C)OC3(O[Si](C)(C)C)C(=O)C4=C(C5=C(O)C=C(C)C=C5O4)C(C)(C1)C23	4944.1	Semi standard non polar	33892256
Asticolorin B,1TMS,isomer #3	CC1=CC2C3=C(C=C4OC5=CC(C)=CC(O[Si](C)(C)C)=C5C4=C3C)OC3(O)C(=O)C4=C(C5=C(O)C=C(C)C=C5O4)C(C)(C1)C23	4898.7	Semi standard non polar	33892256
Asticolorin B,2TMS,isomer #1	CC1=CC2C3=C(C=C4OC5=CC(C)=CC(O[Si](C)(C)C)=C5C4=C3C)OC3(O)C(=O)C4=C(C5=C(O[Si](C)(C)C)C=C(C)C=C5O4)C(C)(C1)C23	4826.4	Semi standard non polar	33892256
Asticolorin B,2TMS,isomer #2	CC1=CC2C3=C(C=C4OC5=CC(C)=CC(O)=C5C4=C3C)OC3(O[Si](C)(C)C)C(=O)C4=C(C5=C(O[Si](C)(C)C)C=C(C)C=C5O4)C(C)(C1)C23	4893.4	Semi standard non polar	33892256
Asticolorin B,2TMS,isomer #3	CC1=CC2C3=C(C=C4OC5=CC(C)=CC(O[Si](C)(C)C)=C5C4=C3C)OC3(O[Si](C)(C)C)C(=O)C4=C(C5=C(O)C=C(C)C=C5O4)C(C)(C1)C23	4885.2	Semi standard non polar	33892256
Asticolorin B,3TMS,isomer #1	CC1=CC2C3=C(C=C4OC5=CC(C)=CC(O[Si](C)(C)C)=C5C4=C3C)OC3(O[Si](C)(C)C)C(=O)C4=C(C5=C(O[Si](C)(C)C)C=C(C)C=C5O4)C(C)(C1)C23	4819.7	Semi standard non polar	33892256
Asticolorin B,1TBDMS,isomer #1	CC1=CC2C3=C(C=C4OC5=CC(C)=CC(O)=C5C4=C3C)OC3(O)C(=O)C4=C(C5=C(O[Si](C)(C)C(C)(C)C)C=C(C)C=C5O4)C(C)(C1)C23	5092.4	Semi standard non polar	33892256
Asticolorin B,1TBDMS,isomer #2	CC1=CC2C3=C(C=C4OC5=CC(C)=CC(O)=C5C4=C3C)OC3(O[Si](C)(C)C(C)(C)C)C(=O)C4=C(C5=C(O)C=C(C)C=C5O4)C(C)(C1)C23	5139.9	Semi standard non polar	33892256
Asticolorin B,1TBDMS,isomer #3	CC1=CC2C3=C(C=C4OC5=CC(C)=CC(O[Si](C)(C)C(C)(C)C)=C5C4=C3C)OC3(O)C(=O)C4=C(C5=C(O)C=C(C)C=C5O4)C(C)(C1)C23	5089.9	Semi standard non polar	33892256
Asticolorin B,2TBDMS,isomer #1	CC1=CC2C3=C(C=C4OC5=CC(C)=CC(O[Si](C)(C)C(C)(C)C)=C5C4=C3C)OC3(O)C(=O)C4=C(C5=C(O[Si](C)(C)C(C)(C)C)C=C(C)C=C5O4)C(C)(C1)C23	5208.2	Semi standard non polar	33892256
Asticolorin B,2TBDMS,isomer #2	CC1=CC2C3=C(C=C4OC5=CC(C)=CC(O)=C5C4=C3C)OC3(O[Si](C)(C)C(C)(C)C)C(=O)C4=C(C5=C(O[Si](C)(C)C(C)(C)C)C=C(C)C=C5O4)C(C)(C1)C23	5272.3	Semi standard non polar	33892256
Asticolorin B,2TBDMS,isomer #3	CC1=CC2C3=C(C=C4OC5=CC(C)=CC(O[Si](C)(C)C(C)(C)C)=C5C4=C3C)OC3(O[Si](C)(C)C(C)(C)C)C(=O)C4=C(C5=C(O)C=C(C)C=C5O4)C(C)(C1)C23	5258.9	Semi standard non polar	33892256
Asticolorin B,3TBDMS,isomer #1	CC1=CC2C3=C(C=C4OC5=CC(C)=CC(O[Si](C)(C)C(C)(C)C)=C5C4=C3C)OC3(O[Si](C)(C)C(C)(C)C)C(=O)C4=C(C5=C(O[Si](C)(C)C(C)(C)C)C=C(C)C=C5O4)C(C)(C1)C23	5352.4	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 - Asticolorin B GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-0911470000-3a69a69a731ca9a675db	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asticolorin B GC-MS (2 TMS) - 70eV, Positive	splash10-014i-1020209000-25030ad5ee8771609dca	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asticolorin B GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asticolorin B GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asticolorin B GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asticolorin B GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asticolorin B GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asticolorin B GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asticolorin B GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asticolorin B GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asticolorin B GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asticolorin B GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asticolorin B GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asticolorin B GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asticolorin B GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asticolorin B GC-MS ("Asticolorin B,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - Asticolorin B 10V, Positive-QTOF	splash10-000i-0010090000-a94c9d31dfc4d5b128ce	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asticolorin B 20V, Positive-QTOF	splash10-00n0-0023390000-97f445ba4515781e46f8	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asticolorin B 40V, Positive-QTOF	splash10-02br-2492230000-ac9526f547a9824a27d9	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asticolorin B 10V, Negative-QTOF	splash10-000i-0020090000-769cc374e5257b328367	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asticolorin B 20V, Negative-QTOF	splash10-000i-0011090000-55fc055fe39a9839f913	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asticolorin B 40V, Negative-QTOF	splash10-0adi-1791120000-9cc2020fc251c4ad9344	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asticolorin B 10V, Positive-QTOF	splash10-000i-0000090000-a07187e2067c1677bbaa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asticolorin B 20V, Positive-QTOF	splash10-000i-0001090000-bf46fc73ed12e8a440ae	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asticolorin B 40V, Positive-QTOF	splash10-08i1-0459350000-bb523224b3263ae525db	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asticolorin B 10V, Negative-QTOF	splash10-000i-0000090000-ba4c68896f91d4f32d8e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asticolorin B 20V, Negative-QTOF	splash10-000i-0000090000-740e196744d2f7a84d07	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asticolorin B 40V, Negative-QTOF	splash10-000i-0214390000-93c51e82b58385ae503b	2021-09-22	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

FDB001939

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750964

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 Asticolorin B (HMDB0030134)

MOL for HMDB0030134 (Asticolorin B)

3D MOL for HMDB0030134 (Asticolorin B)

3D SDF for HMDB0030134 (Asticolorin B)

3D-SDF for HMDB0030134 (Asticolorin B)

PDB for HMDB0030134 (Asticolorin B)

3D PDB for HMDB0030134 (Asticolorin B)

SMILES for HMDB0030134 (Asticolorin B)

INCHI for HMDB0030134 (Asticolorin B)

Structure for HMDB0030134 (Asticolorin B)

3D Structure for HMDB0030134 (Asticolorin B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra