NP-MRD: Showing NP-Card for 6',6'''-Cryptoporic acid G dimethyl ester (NP0043821)

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Record Information

Version

1.0

Created at

2021-06-22 17:24:20 UTC

Updated at

2021-06-22 17:24:20 UTC

NP-MRD ID

NP0043821

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6',6'''-Cryptoporic acid G dimethyl ester

Description

J3.499.284C belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. 6',6'''-Cryptoporic acid G dimethyl ester is found in Cryptoporus volvatus. It was first documented in 2002 (PMID: 29437326). Based on a literature review a significant number of articles have been published on J3.499.284C (PMID: 27466641) (PMID: 27253005) (PMID: 26389468) (PMID: 26389426) (PMID: 26389424) (PMID: 26389377).

Structure

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


  Mrv1652306222119242D          

 61 64  0  0  1  0            999 V2000
   -5.1318    9.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9070    9.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5390   10.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3143    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4575    8.9705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8255    8.4402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1936    7.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9688    7.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7440    7.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3760    7.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2328    8.6883    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0397    8.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5418    9.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0339   10.1034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0503    8.7224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4183    8.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5616    7.3796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9296    6.8493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1543    7.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2358    8.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2553    6.0028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8873    6.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5841    4.6941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2704    1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5079    1.2079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0954    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   -0.2211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2704   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0954   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7954   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7954    0.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5079    2.6368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  1  0  0  0
 13 14  1  0  0  0  0
  6 15  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 32  1  6  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  1  0  0  0
 41 42  1  0  0  0  0
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 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
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 49 50  1  0  0  0  0
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 52 53  1  0  0  0  0
 48 54  1  0  0  0  0
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 40 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 61 60  1  1  0  0  0
 38 61  1  0  0  0  0
 33 61  1  0  0  0  0
M  END

NP0043821
     RDKit          3D

131134  0  0  0  0  0  0  0  0999 V2000
    5.9294   -1.9612    1.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4206   -1.4204    0.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1407   -2.3129   -0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5711   -1.8074   -0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7204   -0.4974    0.5007 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7272    0.5234   -0.0211 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8250    0.7130   -1.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9709    1.7797    0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3012    2.3297    0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4119    1.3666    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1212   -0.0549    0.5425 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9344   -0.8972   -0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7120   -0.4600    1.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9811    0.1561    2.9062 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3338    0.0067    0.3726 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.0077    2.0836    0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9224    3.9391   -1.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1654   -0.0578    1.0806 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.8377    1.2264   -2.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5354    1.4394   -0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4151   -0.0366   -0.3628 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.2646    0.1161    1.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0900   -3.3875    0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1764   -2.5578    0.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8214   -1.6752   -1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3429   -0.7606    1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3031    1.6194   -1.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8875    0.8618   -1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2143    1.7058    0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9738   -0.4477   -0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0645   -1.9266   -0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6231   -0.7590   -1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7333   -1.5695    2.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7637   -0.0771    2.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1266    1.1274    2.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0235    0.5339    1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5252    1.4683   -0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5446   -0.1270   -1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0728    0.8596    1.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0030    4.2885   -0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841    4.0384   -2.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    4.5816   -0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8338    0.3592    2.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3204   -1.9662    1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0825   -1.7345    1.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3793   -4.3477   -1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7277   -3.8721   -2.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1534   -2.8090   -2.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7792    1.9341    0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6429    0.0595   -2.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  3
  2  3  1  0
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  5  6  1  0
  6  7  1  6
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 60129  1  0
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 61131  1  1
M  END


  Mrv1652306222119242D          

 61 64  0  0  1  0            999 V2000
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  1  2  2  0  0  0  0
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 33 34  1  1  0  0  0
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 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 40 57  1  0  0  0  0
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 61 60  1  1  0  0  0
 38 61  1  0  0  0  0
 33 61  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043821

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C[C@@H]([C@@H](OC[C@H]1C(=C)CC[C@H]2[C@](C)(COC(=O)[C@@H](CC(=O)OC)[C@@H](OC[C@H]3C(=C)CC[C@H]4[C@](C)(CO)CCC[C@]34C)C(=O)OC)CCC[C@]12C)C(=O)OC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C46H70O15/c1-27-13-15-33-43(3,25-47)17-11-19-45(33,5)31(27)24-60-38(42(54)58-10)30(22-36(49)56-8)40(52)61-26-44(4)18-12-20-46(6)32(28(2)14-16-34(44)46)23-59-37(41(53)57-9)29(39(50)51)21-35(48)55-7/h29-34,37-38,47H,1-2,11-26H2,3-10H3,(H,50,51)/t29-,30-,31-,32-,33-,34-,37+,38+,43-,44-,45+,46+/m0/s1

> <INCHI_KEY>
KMFJVVCNHDWTQD-GPRNLTOWSA-N

> <FORMULA>
C46H70O15

> <MOLECULAR_WEIGHT>
863.051

> <EXACT_MASS>
862.471471554

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
93.95067953247208

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-3-{[(1S,4aR,5R,8aS)-5-({[(2S,3R)-3-{[(1S,4aR,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]methoxy}-4-methoxy-2-(2-methoxy-2-oxoethyl)-4-oxobutanoyl]oxy}methyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]methoxy}-4-methoxy-2-(2-methoxy-2-oxoethyl)-4-oxobutanoic acid

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
4.960540563333333

> <ALOGPS_LOGS>
-6.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.61902271431665

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.117887874385105

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2266413775052176

> <JCHEM_POLAR_SURFACE_AREA>
207.48999999999992

> <JCHEM_REFRACTIVITY>
220.20200000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.68e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-3-{[(1S,4aR,5R,8aS)-5-({[(2S,3R)-3-{[(1S,4aR,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]methoxy}-4-methoxy-2-(2-methoxy-2-oxoethyl)-4-oxobutanoyl]oxy}methyl)-5,8a-dimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]methoxy}-4-methoxy-2-(2-methoxy-2-oxoethyl)-4-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

NP0043821
     RDKit          3D

131134  0  0  0  0  0  0  0  0999 V2000
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    6.4206   -1.4204    0.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1407   -2.3129   -0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5711   -1.8074   -0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7204   -0.4974    0.5007 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7272    0.5234   -0.0211 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8250    0.7130   -1.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9709    1.7797    0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3012    2.3297    0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4119    1.3666    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1212   -0.0549    0.5425 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9344   -0.8972   -0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7120   -0.4600    1.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9811    0.1561    2.9062 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3338    0.0067    0.3726 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 22-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-21         0                                  
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HETATM   47  C   UNK     0      -6.105  -4.414   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.795  -0.413   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.025  -1.746   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.485  -1.746   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -0.715  -0.413   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -0.715  -3.080   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       0.825  -3.080   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -3.025   0.921   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -1.485   0.921   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -3.795   2.255   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -9.955   2.255   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -10.725   0.921   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -10.725   3.588   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -9.955   4.922   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -8.415   4.922   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7    8   15                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    5   12   13                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13                                                            
CONECT   15    6    2   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21                                                            
CONECT   23   18   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27                                                            
CONECT   29   23   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35   61                                             
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40   61                                             
CONECT   39   38                                                            
CONECT   40   38   41   57                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46                                                            
CONECT   48   43   49   54                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52                                                            
CONECT   54   48   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   40   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   38   33                                                  
MASTER        0    0    0    0    0    0    0    0   61    0  128    0
END

COMPND    NP0043821
HETATM    1  C1  UNL     1       5.929  -1.961   1.836  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.421  -1.420   0.732  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.141  -2.313  -0.223  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.571  -1.807  -0.288  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.720  -0.497   0.501  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.727   0.523  -0.021  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.825   0.713  -1.494  1.00  0.00           C  
HETATM    8  C8  UNL     1       7.971   1.780   0.764  1.00  0.00           C  
HETATM    9  C9  UNL     1       9.301   2.330   0.322  1.00  0.00           C  
HETATM   10  C10 UNL     1      10.412   1.367   0.264  1.00  0.00           C  
HETATM   11  C11 UNL     1      10.121  -0.055   0.542  1.00  0.00           C  
HETATM   12  C12 UNL     1      10.934  -0.897  -0.452  1.00  0.00           C  
HETATM   13  C13 UNL     1      10.712  -0.460   1.906  1.00  0.00           C  
HETATM   14  O1  UNL     1       9.981   0.156   2.906  1.00  0.00           O  
HETATM   15  C14 UNL     1       6.334   0.007   0.373  1.00  0.00           C  
HETATM   16  C15 UNL     1       5.327   0.379  -0.639  1.00  0.00           C  
HETATM   17  O2  UNL     1       4.015   0.141  -0.417  1.00  0.00           O  
HETATM   18  C16 UNL     1       3.434   0.591   0.719  1.00  0.00           C  
HETATM   19  C17 UNL     1       3.008   2.084   0.364  1.00  0.00           C  
HETATM   20  O3  UNL     1       2.434   2.660   1.277  1.00  0.00           O  
HETATM   21  O4  UNL     1       3.276   2.617  -0.834  1.00  0.00           O  
HETATM   22  C18 UNL     1       2.922   3.939  -1.200  1.00  0.00           C  
HETATM   23  C19 UNL     1       2.165  -0.058   1.081  1.00  0.00           C  
HETATM   24  C20 UNL     1       2.246  -1.535   1.233  1.00  0.00           C  
HETATM   25  C21 UNL     1       2.603  -2.250  -0.010  1.00  0.00           C  
HETATM   26  O5  UNL     1       3.732  -2.453  -0.463  1.00  0.00           O  
HETATM   27  O6  UNL     1       1.533  -2.761  -0.767  1.00  0.00           O  
HETATM   28  C22 UNL     1       1.714  -3.465  -1.970  1.00  0.00           C  
HETATM   29  C23 UNL     1       1.124   0.314   0.040  1.00  0.00           C  
HETATM   30  O7  UNL     1       1.443   0.036  -1.135  1.00  0.00           O  
HETATM   31  O8  UNL     1      -0.054   0.895   0.283  1.00  0.00           O  
HETATM   32  C24 UNL     1      -1.093   1.289  -0.485  1.00  0.00           C  
HETATM   33  C25 UNL     1      -2.025   0.336  -1.160  1.00  0.00           C  
HETATM   34  C26 UNL     1      -1.281  -0.576  -2.102  1.00  0.00           C  
HETATM   35  C27 UNL     1      -2.838   1.226  -2.128  1.00  0.00           C  
HETATM   36  C28 UNL     1      -3.822   2.094  -1.442  1.00  0.00           C  
HETATM   37  C29 UNL     1      -4.535   1.439  -0.310  1.00  0.00           C  
HETATM   38  C30 UNL     1      -4.415  -0.037  -0.363  1.00  0.00           C  
HETATM   39  C31 UNL     1      -5.001  -0.708  -1.567  1.00  0.00           C  
HETATM   40  C32 UNL     1      -5.080  -0.579   0.887  1.00  0.00           C  
HETATM   41  C33 UNL     1      -6.265   0.116   1.383  1.00  0.00           C  
HETATM   42  O9  UNL     1      -7.397   0.346   0.787  1.00  0.00           O  
HETATM   43  C34 UNL     1      -8.303  -0.468   0.250  1.00  0.00           C  
HETATM   44  C35 UNL     1      -9.532  -0.588   1.134  1.00  0.00           C  
HETATM   45  O10 UNL     1     -10.346  -1.485   0.849  1.00  0.00           O  
HETATM   46  O11 UNL     1      -9.769   0.235   2.206  1.00  0.00           O  
HETATM   47  C36 UNL     1     -10.963   0.027   2.970  1.00  0.00           C  
HETATM   48  C37 UNL     1      -8.654   0.043  -1.129  1.00  0.00           C  
HETATM   49  C38 UNL     1      -9.197   1.441  -1.140  1.00  0.00           C  
HETATM   50  C39 UNL     1     -10.438   1.666  -0.397  1.00  0.00           C  
HETATM   51  O12 UNL     1     -11.450   0.931  -0.440  1.00  0.00           O  
HETATM   52  O13 UNL     1     -10.574   2.787   0.461  1.00  0.00           O  
HETATM   53  C40 UNL     1     -11.751   3.043   1.198  1.00  0.00           C  
HETATM   54  C41 UNL     1      -9.414  -0.884  -1.968  1.00  0.00           C  
HETATM   55  O14 UNL     1      -8.921  -1.381  -3.025  1.00  0.00           O  
HETATM   56  O15 UNL     1     -10.695  -1.266  -1.662  1.00  0.00           O  
HETATM   57  C42 UNL     1      -5.018  -2.030   0.858  1.00  0.00           C  
HETATM   58  C43 UNL     1      -5.868  -2.778   1.530  1.00  0.00           C  
HETATM   59  C44 UNL     1      -3.954  -2.713   0.081  1.00  0.00           C  
HETATM   60  C45 UNL     1      -2.756  -1.901  -0.241  1.00  0.00           C  
HETATM   61  C46 UNL     1      -2.932  -0.401  -0.218  1.00  0.00           C  
HETATM   62  H1  UNL     1       6.029  -2.996   2.063  1.00  0.00           H  
HETATM   63  H2  UNL     1       5.403  -1.308   2.535  1.00  0.00           H  
HETATM   64  H3  UNL     1       6.666  -2.312  -1.225  1.00  0.00           H  
HETATM   65  H4  UNL     1       7.090  -3.387   0.115  1.00  0.00           H  
HETATM   66  H5  UNL     1       9.176  -2.558   0.256  1.00  0.00           H  
HETATM   67  H6  UNL     1       8.821  -1.675  -1.338  1.00  0.00           H  
HETATM   68  H7  UNL     1       8.343  -0.761   1.534  1.00  0.00           H  
HETATM   69  H8  UNL     1       7.303   1.619  -1.797  1.00  0.00           H  
HETATM   70  H9  UNL     1       8.887   0.862  -1.802  1.00  0.00           H  
HETATM   71  H10 UNL     1       7.518  -0.219  -2.001  1.00  0.00           H  
HETATM   72  H11 UNL     1       7.892   1.566   1.832  1.00  0.00           H  
HETATM   73  H12 UNL     1       7.187   2.518   0.424  1.00  0.00           H  
HETATM   74  H13 UNL     1       9.513   3.206   0.995  1.00  0.00           H  
HETATM   75  H14 UNL     1       9.114   2.811  -0.685  1.00  0.00           H  
HETATM   76  H15 UNL     1      11.214   1.706   0.990  1.00  0.00           H  
HETATM   77  H16 UNL     1      10.935   1.496  -0.734  1.00  0.00           H  
HETATM   78  H17 UNL     1      11.974  -0.448  -0.402  1.00  0.00           H  
HETATM   79  H18 UNL     1      11.064  -1.927  -0.109  1.00  0.00           H  
HETATM   80  H19 UNL     1      10.623  -0.759  -1.486  1.00  0.00           H  
HETATM   81  H20 UNL     1      10.733  -1.569   2.012  1.00  0.00           H  
HETATM   82  H21 UNL     1      11.764  -0.077   2.003  1.00  0.00           H  
HETATM   83  H22 UNL     1      10.127   1.127   2.862  1.00  0.00           H  
HETATM   84  H23 UNL     1       6.024   0.534   1.335  1.00  0.00           H  
HETATM   85  H24 UNL     1       5.525   1.468  -0.886  1.00  0.00           H  
HETATM   86  H25 UNL     1       5.545  -0.127  -1.651  1.00  0.00           H  
HETATM   87  H26 UNL     1       4.073   0.860   1.569  1.00  0.00           H  
HETATM   88  H27 UNL     1       2.003   4.288  -0.704  1.00  0.00           H  
HETATM   89  H28 UNL     1       2.784   4.038  -2.287  1.00  0.00           H  
HETATM   90  H29 UNL     1       3.773   4.582  -0.833  1.00  0.00           H  
HETATM   91  H30 UNL     1       1.834   0.359   2.073  1.00  0.00           H  
HETATM   92  H31 UNL     1       1.320  -1.966   1.697  1.00  0.00           H  
HETATM   93  H32 UNL     1       3.083  -1.734   1.969  1.00  0.00           H  
HETATM   94  H33 UNL     1       2.379  -4.348  -1.861  1.00  0.00           H  
HETATM   95  H34 UNL     1       0.728  -3.872  -2.275  1.00  0.00           H  
HETATM   96  H35 UNL     1       2.153  -2.809  -2.742  1.00  0.00           H  
HETATM   97  H36 UNL     1      -1.779   1.934   0.176  1.00  0.00           H  
HETATM   98  H37 UNL     1      -0.787   2.081  -1.258  1.00  0.00           H  
HETATM   99  H38 UNL     1      -0.643   0.059  -2.743  1.00  0.00           H  
HETATM  100  H39 UNL     1      -2.003  -1.023  -2.861  1.00  0.00           H  
HETATM  101  H40 UNL     1      -0.681  -1.351  -1.638  1.00  0.00           H  
HETATM  102  H41 UNL     1      -2.062   1.915  -2.584  1.00  0.00           H  
HETATM  103  H42 UNL     1      -3.212   0.661  -2.996  1.00  0.00           H  
HETATM  104  H43 UNL     1      -4.588   2.392  -2.206  1.00  0.00           H  
HETATM  105  H44 UNL     1      -3.380   3.084  -1.129  1.00  0.00           H  
HETATM  106  H45 UNL     1      -4.090   1.785   0.645  1.00  0.00           H  
HETATM  107  H46 UNL     1      -5.586   1.806  -0.278  1.00  0.00           H  
HETATM  108  H47 UNL     1      -5.852  -1.379  -1.348  1.00  0.00           H  
HETATM  109  H48 UNL     1      -4.276  -1.302  -2.158  1.00  0.00           H  
HETATM  110  H49 UNL     1      -5.383   0.087  -2.250  1.00  0.00           H  
HETATM  111  H50 UNL     1      -4.250  -0.340   1.722  1.00  0.00           H  
HETATM  112  H51 UNL     1      -6.512  -0.406   2.402  1.00  0.00           H  
HETATM  113  H52 UNL     1      -5.854   1.123   1.855  1.00  0.00           H  
HETATM  114  H53 UNL     1      -7.943  -1.508   0.173  1.00  0.00           H  
HETATM  115  H54 UNL     1     -11.751  -0.346   2.255  1.00  0.00           H  
HETATM  116  H55 UNL     1     -10.812  -0.798   3.691  1.00  0.00           H  
HETATM  117  H56 UNL     1     -11.305   0.957   3.444  1.00  0.00           H  
HETATM  118  H57 UNL     1      -7.644   0.148  -1.648  1.00  0.00           H  
HETATM  119  H58 UNL     1      -8.421   2.149  -0.766  1.00  0.00           H  
HETATM  120  H59 UNL     1      -9.371   1.785  -2.202  1.00  0.00           H  
HETATM  121  H60 UNL     1     -12.457   2.212   0.998  1.00  0.00           H  
HETATM  122  H61 UNL     1     -11.459   3.045   2.272  1.00  0.00           H  
HETATM  123  H62 UNL     1     -12.230   4.005   0.908  1.00  0.00           H  
HETATM  124  H63 UNL     1     -11.418  -1.170  -2.378  1.00  0.00           H  
HETATM  125  H64 UNL     1      -6.677  -2.415   2.155  1.00  0.00           H  
HETATM  126  H65 UNL     1      -5.816  -3.884   1.503  1.00  0.00           H  
HETATM  127  H66 UNL     1      -3.635  -3.589   0.732  1.00  0.00           H  
HETATM  128  H67 UNL     1      -4.439  -3.220  -0.779  1.00  0.00           H  
HETATM  129  H68 UNL     1      -1.920  -2.196   0.425  1.00  0.00           H  
HETATM  130  H69 UNL     1      -2.432  -2.247  -1.267  1.00  0.00           H  
HETATM  131  H70 UNL     1      -2.673  -0.065   0.807  1.00  0.00           H  
CONECT    1    2    2   62   63
CONECT    2    3   15
CONECT    3    4   64   65
CONECT    4    5   66   67
CONECT    5    6   11   68
CONECT    6    7    8   15
CONECT    7   69   70   71
CONECT    8    9   72   73
CONECT    9   10   74   75
CONECT   10   11   76   77
CONECT   11   12   13
CONECT   12   78   79   80
CONECT   13   14   81   82
CONECT   14   83
CONECT   15   16   84
CONECT   16   17   85   86
CONECT   17   18
CONECT   18   19   23   87
CONECT   19   20   20   21
CONECT   21   22
CONECT   22   88   89   90
CONECT   23   24   29   91
CONECT   24   25   92   93
CONECT   25   26   26   27
CONECT   27   28
CONECT   28   94   95   96
CONECT   29   30   30   31
CONECT   31   32
CONECT   32   33   97   98
CONECT   33   34   35   61
CONECT   34   99  100  101
CONECT   35   36  102  103
CONECT   36   37  104  105
CONECT   37   38  106  107
CONECT   38   39   40   61
CONECT   39  108  109  110
CONECT   40   41   57  111
CONECT   41   42  112  113
CONECT   42   43
CONECT   43   44   48  114
CONECT   44   45   45   46
CONECT   46   47
CONECT   47  115  116  117
CONECT   48   49   54  118
CONECT   49   50  119  120
CONECT   50   51   51   52
CONECT   52   53
CONECT   53  121  122  123
CONECT   54   55   55   56
CONECT   56  124
CONECT   57   58   58   59
CONECT   58  125  126
CONECT   59   60  127  128
CONECT   60   61  129  130
CONECT   61  131
END

NP0043821
     RDKit          3D

131134  0  0  0  0  0  0  0  0999 V2000
    5.9294   -1.9612    1.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4206   -1.4204    0.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1407   -2.3129   -0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5711   -1.8074   -0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7204   -0.4974    0.5007 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7272    0.5234   -0.0211 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8250    0.7130   -1.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9709    1.7797    0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3012    2.3297    0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4119    1.3666    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1212   -0.0549    0.5425 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9344   -0.8972   -0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7120   -0.4600    1.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9811    0.1561    2.9062 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3338    0.0067    0.3726 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3268    0.3787   -0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1407   -0.4172 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.5906    0.7187 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0077    2.0836    0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
(2S,3R)-3-{[(1S,4ar,5R,8as)-5-({[(2S,3R)-3-{[(1S,4ar,5R,8as)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]methoxy}-4-methoxy-2-(2-methoxy-2-oxoethyl)-4-oxobutanoyl]oxy}methyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]methoxy}-4-methoxy-2-(2-methoxy-2-oxoethyl)-4-oxobutanoate	Generator

Chemical Formula

C₄₆H₇₀O₁₅

Average Mass

863.0510 Da

Monoisotopic Mass

862.47147 Da

IUPAC Name

(2S,3R)-3-{[(1S,4aR,5R,8aS)-5-({[(2S,3R)-3-{[(1S,4aR,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]methoxy}-4-methoxy-2-(2-methoxy-2-oxoethyl)-4-oxobutanoyl]oxy}methyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]methoxy}-4-methoxy-2-(2-methoxy-2-oxoethyl)-4-oxobutanoic acid

Traditional Name

(2S,3R)-3-{[(1S,4aR,5R,8aS)-5-({[(2S,3R)-3-{[(1S,4aR,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]methoxy}-4-methoxy-2-(2-methoxy-2-oxoethyl)-4-oxobutanoyl]oxy}methyl)-5,8a-dimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]methoxy}-4-methoxy-2-(2-methoxy-2-oxoethyl)-4-oxobutanoic acid

CAS Registry Number

Not Available

SMILES

COC(=O)C[C@@H]([C@@H](OC[C@H]1C(=C)CC[C@H]2[C@](C)(COC(=O)[C@@H](CC(=O)OC)[C@@H](OC[C@H]3C(=C)CC[C@H]4[C@](C)(CO)CCC[C@]34C)C(=O)OC)CCC[C@]12C)C(=O)OC)C(O)=O

InChI Identifier

InChI=1S/C46H70O15/c1-27-13-15-33-43(3,25-47)17-11-19-45(33,5)31(27)24-60-38(42(54)58-10)30(22-36(49)56-8)40(52)61-26-44(4)18-12-20-46(6)32(28(2)14-16-34(44)46)23-59-37(41(53)57-9)29(39(50)51)21-35(48)55-7/h29-34,37-38,47H,1-2,11-26H2,3-10H3,(H,50,51)/t29-,30-,31-,32-,33-,34-,37+,38+,43-,44-,45+,46+/m0/s1

InChI Key

KMFJVVCNHDWTQD-GPRNLTOWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cryptoporus volvatus	Linigton's dataset	Junchi Wang, Guangzhi Li, Li Gao, Li Cao, Na Lv, Liangang Shen, Jianyong Si. Two new cryptoporic ...

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Fatty acid methyl ester
Fatty acid ester
Fatty acyl
Monosaccharide
Methyl ester
Carboxylic acid ester
Ether
Dialkyl ether
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	4.34	ALOGPS
logP	4.96	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	4.12	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	207.49 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	220.2 m³·mol⁻¹	ChemAxon
Polarizability	93.95 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78442105

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

132556684

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Authors unspecified: Childhood Cancer Genomics (PDQ(R)): Health Professional Version. 2002. [PubMed:27466641 ]
Authors unspecified: Thyroid Cancer Screening (PDQ(R)): Patient Version. 2002. [PubMed:29437326 ]
Authors unspecified: Childhood Vascular Tumors Treatment (PDQ(R)): Patient Version. 2002. [PubMed:27253005 ]
Authors unspecified: Stomach (Gastric) Cancer Prevention (PDQ(R)): Patient Version. 2002. [PubMed:26389468 ]
Authors unspecified: Childhood Central Nervous System Atypical Teratoid/Rhabdoid Tumor Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389426 ]
Authors unspecified: Cancer Prevention Overview (PDQ(R)): Patient Version. 2002. [PubMed:26389424 ]
Authors unspecified: Acute Myeloid Leukemia Treatment (PDQ(R)): Patient Version. 2002. [PubMed:26389377 ]
Authors unspecified: Cervical Cancer Prevention (PDQ(R)): Patient Version. 2002. [PubMed:26389339 ]
Authors unspecified: Pheochromocytoma and Paraganglioma Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389312 ]
Authors unspecified: Prostate Cancer Screening (PDQ(R)): Patient Version. 2002. [PubMed:26389306 ]
Junchi Wang, Guangzhi Li, Li Gao, Li Cao, Na Lv, Liangang Shen, Jianyong Si (2015). Junchi Wang, Guangzhi Li, Li Gao, Li Cao, Na Lv, Liangang Shen, Jianyong Si. Two new cryptoporic acid derivatives from the fruiting bodies of Cryptoporus volvatus. Phytochemistry Letters Volume 14, December 2015, Pages 63-66 DOI: 10.1016/j.phytol.2015.09.005. Phytochemistry Letters.

Showing NP-Card for 6',6'''-Cryptoporic acid G dimethyl ester (NP0043821)

MOL for NP0043821 (6',6'''-Cryptoporic acid G dimethyl ester)

3D MOL for NP0043821 (6',6'''-Cryptoporic acid G dimethyl ester)

3D SDF for NP0043821 (6',6'''-Cryptoporic acid G dimethyl ester)

3D-SDF for NP0043821 (6',6'''-Cryptoporic acid G dimethyl ester)

PDB for NP0043821 (6',6'''-Cryptoporic acid G dimethyl ester)

3D PDB for NP0043821 (6',6'''-Cryptoporic acid G dimethyl ester)

SMILES for NP0043821 (6',6'''-Cryptoporic acid G dimethyl ester)

INCHI for NP0043821 (6',6'''-Cryptoporic acid G dimethyl ester)

Structure for NP0043821 (6',6'''-Cryptoporic acid G dimethyl ester)

3D Structure for NP0043821 (6',6'''-Cryptoporic acid G dimethyl ester)