Np mrd loader

Showing NP-Card for Cryptoporic Acid D Trimethyl Ester (NP0331368)

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Record Information
Version1.0
Created at2022-12-23 04:12:21 UTC
Updated at2024-04-19 09:38:51 UTC
NP-MRD IDNP0331368
Secondary Accession NumbersNone
Natural Product Identification
Common NameCryptoporic Acid D Trimethyl Ester
Description Based on a literature review very few articles have been published on 2-[(1S,5R,9S,10R,13S,17R,18S,22R,26S,27R,30S,34R)-26-(2-methoxy-2-oxoethyl)-10,27-bis(methoxycarbonyl)-1,5,18,22-tetramethyl-14,31-dimethylidene-8,25-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.0⁵,³⁴.0¹³,¹⁸.0¹⁷,²²]Tetratriacontan-9-yl]acetic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0331368 (Cryptoporic Acid D Trimethyl Ester)


  Mrv1652307042107073D          

125129  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0331368 (Cryptoporic Acid D Trimethyl Ester)

     RDKit          3D

125129  0  0  0  0  0  0  0  0999 V2000
   -5.1636    0.2635   -1.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1341    1.0313   -1.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7048    2.1639   -2.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0364    3.2705   -1.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4040    2.8945   -0.3371 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3366    2.0506    0.4817 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7655    2.5931    0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8499    4.0830    0.3679 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7075    5.3259    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5160    4.4258   -0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1802    3.2273   -0.4444 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747    3.0063   -0.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7150    2.2777   -1.8200 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6766    3.5774   -0.0986 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4496    3.5668    1.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6106    4.1375    2.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463    4.1055    3.3908 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7019    4.7257    1.5122 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8039    5.2692    2.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917    2.6683   -0.3918 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5301    3.3034   -1.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0788    4.4301   -1.5341 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5395    2.6747   -2.8324 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1270    3.2517   -3.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3536    1.4500   -0.6774 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9351   -3.7479   -0.2204 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1111   -4.2217   -1.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6479   -5.1830   -2.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4517   -5.5329   -2.1757 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5551   -1.2867    2.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0331368 (Cryptoporic Acid D Trimethyl Ester)


  Mrv1652307042107073D          

125129  0  0  0  0            999 V2000
   -5.1636    0.2635   -1.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1341    1.0313   -1.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7048    2.1639   -2.3612 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0364    3.2705   -1.6401 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4040    2.8945   -0.3371 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3366    2.0506    0.4817 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7655    2.5931    0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9174    1.8426    1.8930 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6568    3.1683    2.5552 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5184    3.8239    1.8142 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8499    4.0830    0.3679 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7075    5.3259    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5160    4.4258   -0.3157 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1802    3.2273   -0.4444 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747    3.0063   -0.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7150    2.2777   -1.8200 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6766    3.5774   -0.0986 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4496    3.5668    1.3895 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6106    4.1375    2.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463    4.1055    3.3908 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7019    4.7257    1.5122 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8039    5.2692    2.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917    2.6683   -0.3918 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5301    3.3034   -1.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0788    4.4301   -1.5341 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5395    2.6747   -2.8324 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1270    3.2517   -3.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3536    1.4500   -0.6774 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933    0.3553    0.0062 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1981   -0.8468   -0.6532 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9145   -1.2750   -1.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9790   -0.6560   -2.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3583   -2.4727   -2.5856 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9343   -3.5743   -1.6506 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1027   -2.9833   -0.4960 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0432   -2.0535    0.2153 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4272   -2.7190    0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6778   -1.7591    1.6274 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5383   -3.0959    2.3504 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4156   -3.8657    1.7695 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3815   -3.9747    0.2907 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8493   -5.3810   -0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1097   -3.9625   -0.0937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8570   -4.8470    0.6941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2420   -4.8273    0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9230   -5.7869    0.9438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9351   -3.7479   -0.2204 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1111   -4.2217   -1.0426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6479   -5.1830   -2.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4517   -5.5329   -2.1757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5783   -5.7422   -2.9163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686   -2.6076    0.7098 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4294   -3.0605    1.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5687   -2.5434    1.6640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1597   -4.0918    2.5322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1939   -4.5135    3.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7813   -1.5807   -0.1051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0124   -0.3800    0.5260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4157    0.7154   -0.2742 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6963    0.4931   -2.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5103   -0.5682   -1.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6343    2.5820   -2.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1150    1.7466   -3.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6956    4.1825   -1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1981    3.6429   -2.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5259    2.2299   -0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0345    3.0743   -0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4845    1.7296    0.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9691    3.2678    1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9927    1.2536    1.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7719    1.3791    2.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5186    3.8291    2.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2940    2.9846    3.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1869    4.7737    2.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6734    3.1008    1.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7724    5.1441    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3647    6.0733    0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5076    5.7757   -0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8193    4.8643   -1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0265    5.2217    0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8788    4.6142   -0.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5029    4.0708    1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    2.4876    1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4953    4.4658    2.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4222    5.8184    1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5346    5.9997    2.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5672    2.6872    0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4453    3.1771   -4.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0555    2.6580   -4.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4380    4.2808   -3.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4989    0.4680    1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8929    0.2108    0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1558   -0.5856   -1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4246    0.2155   -1.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4305   -1.0469   -3.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171   -2.1122   -3.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0617   -2.9075   -3.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2521   -4.2391   -2.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7649   -4.1798   -1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3584   -2.3271   -1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3983   -3.7410    0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9551   -2.6362   -0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0290   -2.1221    0.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5551   -1.2867    2.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7471   -1.1946    1.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2523   -2.8165    3.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
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 59125  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0331368

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@]1([H])C(=O)OC([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]([H])(C(=C([H])[H])C([H])([H])C([H])([H])[C@@]23[H])C([H])([H])O[C@@]([H])(C(=O)OC([H])([H])[H])[C@@]([H])(C(=O)OC([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]([H])(C(=C([H])[H])C([H])([H])C([H])([H])[C@@]23[H])C([H])([H])O[C@@]1([H])C(=O)OC([H])([H])[H])C([H])([H])C(=O)OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C45H66O14/c1-26-12-15-33-43(4)17-11-18-44(33,5)30(26)22-56-36(40(51)54-8)28(20-34(46)47)38(49)58-24-42(3)16-10-19-45(6)31(27(2)13-14-32(42)45)23-57-37(41(52)55-9)29(21-35(48)53-7)39(50)59-25-43/h28-33,36-37H,1-2,10-25H2,3-9H3,(H,46,47)/t28-,29-,30-,31-,32-,33-,36+,37+,42-,43-,44+,45+/m0/s1

> <INCHI_KEY>
IKZJSLQXHCPYJG-VTRNTCPLSA-N

> <FORMULA>
C45H66O14

> <MOLECULAR_WEIGHT>
831.009

> <EXACT_MASS>
830.445256805

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
89.25575231634525

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1S,5R,9S,10R,13S,17R,18S,22R,26S,27R,30S,34R)-26-(2-methoxy-2-oxoethyl)-10,27-bis(methoxycarbonyl)-1,5,18,22-tetramethyl-14,31-dimethylidene-8,25-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.0^{5,34}.0^{13,18}.0^{17,22}]tetratriacontan-9-yl]acetic acid

> <ALOGPS_LOGP>
4.27

> <JCHEM_LOGP>
5.479117632000002

> <ALOGPS_LOGS>
-5.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.61897222254226

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.159909160040778

> <JCHEM_PKA_STRONGEST_BASIC>
-3.923735304464151

> <JCHEM_POLAR_SURFACE_AREA>
187.26

> <JCHEM_REFRACTIVITY>
211.94070000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.90e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,5R,9S,10R,13S,17R,18S,22R,26S,27R,30S,34R)-26-(2-methoxy-2-oxoethyl)-10,27-bis(methoxycarbonyl)-1,5,18,22-tetramethyl-14,31-dimethylidene-8,25-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.0^{5,34}.0^{13,18}.0^{17,22}]tetratriacontan-9-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0331368 (Cryptoporic Acid D Trimethyl Ester)

     RDKit          3D

125129  0  0  0  0  0  0  0  0999 V2000
   -5.1636    0.2635   -1.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1341    1.0313   -1.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7048    2.1639   -2.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0364    3.2705   -1.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4040    2.8945   -0.3371 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3366    2.0506    0.4817 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7655    2.5931    0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9174    1.8426    1.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568    3.1683    2.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5184    3.8239    1.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8499    4.0830    0.3679 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7075    5.3259    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5160    4.4258   -0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1802    3.2273   -0.4444 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747    3.0063   -0.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7150    2.2777   -1.8200 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6766    3.5774   -0.0986 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4496    3.5668    1.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6106    4.1375    2.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463    4.1055    3.3908 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7019    4.7257    1.5122 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8039    5.2692    2.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917    2.6683   -0.3918 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5301    3.3034   -1.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0788    4.4301   -1.5341 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5395    2.6747   -2.8324 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1270    3.2517   -3.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3536    1.4500   -0.6774 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933    0.3553    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1981   -0.8468   -0.6532 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0331368 (Cryptoporic Acid D Trimethyl Ester)

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -5.164   0.264  -1.872  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.134   1.031  -1.532  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.705   2.164  -2.361  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.036   3.271  -1.640  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.404   2.894  -0.337  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.337   2.051   0.482  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.766   2.593   0.474  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.917   1.843   1.893  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.657   3.168   2.555  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.518   3.824   1.814  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.850   4.083   0.368  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.708   5.326   0.223  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.516   4.426  -0.316  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.180   3.227  -0.444  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.475   3.006  -0.814  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.715   2.278  -1.820  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.677   3.577  -0.099  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.450   3.567   1.389  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.611   4.138   2.110  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.646   4.106   3.391  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.702   4.726   1.512  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.804   5.269   2.194  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.892   2.668  -0.392  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.530   3.303  -1.601  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.079   4.430  -1.534  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.540   2.675  -2.832  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.127   3.252  -3.960  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.354   1.450  -0.677  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.793   0.355   0.006  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.198  -0.847  -0.653  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.914  -1.275  -1.886  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.979  -0.656  -2.366  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.358  -2.473  -2.586  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.934  -3.574  -1.651  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.103  -2.983  -0.496  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.043  -2.054   0.215  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.427  -2.719   0.259  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.678  -1.759   1.627  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.538  -3.096   2.350  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.416  -3.866   1.770  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.381  -3.975   0.291  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.849  -5.381  -0.118  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.110  -3.962  -0.094  0.00  0.00           C+0
HETATM   44  O   UNK     0      -0.857  -4.847   0.694  0.00  0.00           O+0
HETATM   45  C   UNK     0      -2.242  -4.827   0.491  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.923  -5.787   0.944  0.00  0.00           O+0
HETATM   47  C   UNK     0      -2.935  -3.748  -0.220  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.111  -4.222  -1.043  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.648  -5.183  -2.050  0.00  0.00           C+0
HETATM   50  O   UNK     0      -2.452  -5.533  -2.176  0.00  0.00           O+0
HETATM   51  O   UNK     0      -4.578  -5.742  -2.916  0.00  0.00           O+0
HETATM   52  C   UNK     0      -3.369  -2.608   0.710  0.00  0.00           C+0
HETATM   53  C   UNK     0      -4.429  -3.061   1.645  0.00  0.00           C+0
HETATM   54  O   UNK     0      -5.569  -2.543   1.664  0.00  0.00           O+0
HETATM   55  O   UNK     0      -4.160  -4.092   2.532  0.00  0.00           O+0
HETATM   56  C   UNK     0      -5.194  -4.513   3.424  0.00  0.00           C+0
HETATM   57  O   UNK     0      -3.781  -1.581  -0.105  0.00  0.00           O+0
HETATM   58  C   UNK     0      -4.012  -0.380   0.526  0.00  0.00           C+0
HETATM   59  C   UNK     0      -3.416   0.715  -0.274  0.00  0.00           C+0
HETATM   60  H   UNK     0      -5.696   0.493  -2.798  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.510  -0.568  -1.301  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.634   2.582  -2.844  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.115   1.747  -3.216  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.696   4.183  -1.531  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.198   3.643  -2.302  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.526   2.230  -0.593  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.035   3.074  -0.465  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.484   1.730   0.596  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.969   3.268   1.305  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.993   1.254   1.944  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.772   1.379   2.437  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.519   3.829   2.621  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.294   2.985   3.594  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.187   4.774   2.266  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.673   3.101   1.837  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.772   5.144   0.408  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.365   6.073   0.966  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.508   5.776  -0.773  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.819   4.864  -1.299  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.027   5.222   0.243  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.879   4.614  -0.412  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.503   4.071   1.667  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.389   2.488   1.709  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.495   4.466   2.576  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.422   5.818   1.434  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.535   6.000   2.970  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.567   2.687   0.467  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.445   3.177  -4.844  0.00  0.00           H+0
HETATM   89  H   UNK     0       6.056   2.658  -4.201  0.00  0.00           H+0
HETATM   90  H   UNK     0       5.438   4.281  -3.738  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.499   0.468   1.069  0.00  0.00           H+0
HETATM   92  H   UNK     0       4.893   0.211   0.043  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.156  -0.586  -1.013  0.00  0.00           H+0
HETATM   94  H   UNK     0       5.425   0.216  -1.908  0.00  0.00           H+0
HETATM   95  H   UNK     0       5.431  -1.047  -3.274  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.417  -2.112  -3.086  0.00  0.00           H+0
HETATM   97  H   UNK     0       4.062  -2.908  -3.317  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.252  -4.239  -2.243  0.00  0.00           H+0
HETATM   99  H   UNK     0       3.765  -4.180  -1.293  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.358  -2.327  -1.044  0.00  0.00           H+0
HETATM  101  H   UNK     0       4.398  -3.741   0.622  0.00  0.00           H+0
HETATM  102  H   UNK     0       4.955  -2.636  -0.695  0.00  0.00           H+0
HETATM  103  H   UNK     0       5.029  -2.122   0.999  0.00  0.00           H+0
HETATM  104  H   UNK     0       3.555  -1.287   2.119  0.00  0.00           H+0
HETATM  105  H   UNK     0       1.747  -1.195   1.761  0.00  0.00           H+0
HETATM  106  H   UNK     0       2.252  -2.817   3.408  0.00  0.00           H+0
HETATM  107  H   UNK     0       3.490  -3.631   2.442  0.00  0.00           H+0
HETATM  108  H   UNK     0       0.459  -3.440   2.196  0.00  0.00           H+0
HETATM  109  H   UNK     0       1.452  -4.904   2.217  0.00  0.00           H+0
HETATM  110  H   UNK     0       2.923  -5.519  -0.010  0.00  0.00           H+0
HETATM  111  H   UNK     0       1.417  -5.687  -1.077  0.00  0.00           H+0
HETATM  112  H   UNK     0       1.373  -6.057   0.653  0.00  0.00           H+0
HETATM  113  H   UNK     0      -0.263  -4.049  -1.168  0.00  0.00           H+0
HETATM  114  H   UNK     0      -0.452  -2.924   0.191  0.00  0.00           H+0
HETATM  115  H   UNK     0      -2.239  -3.248  -0.957  0.00  0.00           H+0
HETATM  116  H   UNK     0      -4.475  -3.317  -1.603  0.00  0.00           H+0
HETATM  117  H   UNK     0      -4.958  -4.573  -0.437  0.00  0.00           H+0
HETATM  118  H   UNK     0      -4.779  -5.320  -3.825  0.00  0.00           H+0
HETATM  119  H   UNK     0      -2.495  -2.275   1.289  0.00  0.00           H+0
HETATM  120  H   UNK     0      -6.033  -4.932   2.818  0.00  0.00           H+0
HETATM  121  H   UNK     0      -4.853  -5.324   4.083  0.00  0.00           H+0
HETATM  122  H   UNK     0      -5.595  -3.653   3.994  0.00  0.00           H+0
HETATM  123  H   UNK     0      -5.104  -0.291   0.685  0.00  0.00           H+0
HETATM  124  H   UNK     0      -3.512  -0.415   1.506  0.00  0.00           H+0
HETATM  125  H   UNK     0      -2.382   0.425  -0.554  0.00  0.00           H+0
CONECT    1    2   60   61                                                  
CONECT    2    1    3   59                                                  
CONECT    3    2    4   62   63                                             
CONECT    4    3    5   64   65                                             
CONECT    5    4    6   11   66                                             
CONECT    6    5    7    8   59                                             
CONECT    7    6   67   68   69                                             
CONECT    8    6    9   70   71                                             
CONECT    9    8   10   72   73                                             
CONECT   10    9   11   74   75                                             
CONECT   11   10   12   13    5                                             
CONECT   12   11   76   77   78                                             
CONECT   13   11   14   79   80                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   23   81                                             
CONECT   18   17   19   82   83                                             
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   84   85   86                                             
CONECT   23   17   24   28   87                                             
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   88   89   90                                             
CONECT   28   23   29                                                       
CONECT   29   28   30   91   92                                             
CONECT   30   29   31   36   93                                             
CONECT   31   30   32   33                                                  
CONECT   32   31   94   95                                                  
CONECT   33   31   34   96   97                                             
CONECT   34   33   35   98   99                                             
CONECT   35   34   36   41  100                                             
CONECT   36   35   37   38   30                                             
CONECT   37   36  101  102  103                                             
CONECT   38   36   39  104  105                                             
CONECT   39   38   40  106  107                                             
CONECT   40   39   41  108  109                                             
CONECT   41   40   42   43   35                                             
CONECT   42   41  110  111  112                                             
CONECT   43   41   44  113  114                                             
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   52  115                                             
CONECT   48   47   49  116  117                                             
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49  118                                                       
CONECT   52   47   53   57  119                                             
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55  120  121  122                                             
CONECT   57   52   58                                                       
CONECT   58   57   59  123  124                                             
CONECT   59   58    2    6  125                                             
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    3                                                            
CONECT   63    3                                                            
CONECT   64    4                                                            
CONECT   65    4                                                            
CONECT   66    5                                                            
CONECT   67    7                                                            
CONECT   68    7                                                            
CONECT   69    7                                                            
CONECT   70    8                                                            
CONECT   71    8                                                            
CONECT   72    9                                                            
CONECT   73    9                                                            
CONECT   74   10                                                            
CONECT   75   10                                                            
CONECT   76   12                                                            
CONECT   77   12                                                            
CONECT   78   12                                                            
CONECT   79   13                                                            
CONECT   80   13                                                            
CONECT   81   17                                                            
CONECT   82   18                                                            
CONECT   83   18                                                            
CONECT   84   22                                                            
CONECT   85   22                                                            
CONECT   86   22                                                            
CONECT   87   23                                                            
CONECT   88   27                                                            
CONECT   89   27                                                            
CONECT   90   27                                                            
CONECT   91   29                                                            
CONECT   92   29                                                            
CONECT   93   30                                                            
CONECT   94   32                                                            
CONECT   95   32                                                            
CONECT   96   33                                                            
CONECT   97   33                                                            
CONECT   98   34                                                            
CONECT   99   34                                                            
CONECT  100   35                                                            
CONECT  101   37                                                            
CONECT  102   37                                                            
CONECT  103   37                                                            
CONECT  104   38                                                            
CONECT  105   38                                                            
CONECT  106   39                                                            
CONECT  107   39                                                            
CONECT  108   40                                                            
CONECT  109   40                                                            
CONECT  110   42                                                            
CONECT  111   42                                                            
CONECT  112   42                                                            
CONECT  113   43                                                            
CONECT  114   43                                                            
CONECT  115   47                                                            
CONECT  116   48                                                            
CONECT  117   48                                                            
CONECT  118   51                                                            
CONECT  119   52                                                            
CONECT  120   56                                                            
CONECT  121   56                                                            
CONECT  122   56                                                            
CONECT  123   58                                                            
CONECT  124   58                                                            
CONECT  125   59                                                            
MASTER        0    0    0    0    0    0    0    0  125    0  258    0
END
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3D PDB for NP0331368 (Cryptoporic Acid D Trimethyl Ester)

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SMILES for NP0331368 (Cryptoporic Acid D Trimethyl Ester)
[H]OC(=O)C([H])([H])[C@]1([H])C(=O)OC([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]([H])(C(=C([H])[H])C([H])([H])C([H])([H])[C@@]23[H])C([H])([H])O[C@@]([H])(C(=O)OC([H])([H])[H])[C@@]([H])(C(=O)OC([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]([H])(C(=C([H])[H])C([H])([H])C([H])([H])[C@@]23[H])C([H])([H])O[C@@]1([H])C(=O)OC([H])([H])[H])C([H])([H])C(=O)OC([H])([H])[H]
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INCHI for NP0331368 (Cryptoporic Acid D Trimethyl Ester)
InChI=1S/C45H66O14/c1-26-12-15-33-43(4)17-11-18-44(33,5)30(26)22-56-36(40(51)54-8)28(20-34(46)47)38(49)58-24-42(3)16-10-19-45(6)31(27(2)13-14-32(42)45)23-57-37(41(52)55-9)29(21-35(48)53-7)39(50)59-25-43/h28-33,36-37H,1-2,10-25H2,3-9H3,(H,46,47)/t28-,29-,30-,31-,32-,33-,36+,37+,42-,43-,44+,45+/m0/s1
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View in JSmol
Synonyms
ValueSource
2-[(1S,5R,9S,10R,13S,17R,18S,22R,26S,27R,30S,34R)-26-(2-Methoxy-2-oxoethyl)-10,27-bis(methoxycarbonyl)-1,5,18,22-tetramethyl-14,31-dimethylidene-8,25-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.0,.0,.0,]tetratriacontan-9-yl]acetateGenerator
Cryptopate D trimethyl esterGenerator
Cryptopic acid D trimethyl esterGenerator
Chemical FormulaC45H66O14
Average Mass831.0090 Da
Monoisotopic Mass830.44526 Da
IUPAC Name2-[(1S,5R,9S,10R,13S,17R,18S,22R,26S,27R,30S,34R)-26-(2-methoxy-2-oxoethyl)-10,27-bis(methoxycarbonyl)-1,5,18,22-tetramethyl-14,31-dimethylidene-8,25-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.0^{5,34}.0^{13,18}.0^{17,22}]tetratriacontan-9-yl]acetic acid
Traditional Name[(1S,5R,9S,10R,13S,17R,18S,22R,26S,27R,30S,34R)-26-(2-methoxy-2-oxoethyl)-10,27-bis(methoxycarbonyl)-1,5,18,22-tetramethyl-14,31-dimethylidene-8,25-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.0^{5,34}.0^{13,18}.0^{17,22}]tetratriacontan-9-yl]acetic acid
CAS Registry NumberNot Available
SMILES
[H]OC(=O)C([H])([H])[C@]1([H])C(=O)OC([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]([H])(C(=C([H])[H])C([H])([H])C([H])([H])[C@@]23[H])C([H])([H])O[C@@]([H])(C(=O)OC([H])([H])[H])[C@@]([H])(C(=O)OC([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]([H])(C(=C([H])[H])C([H])([H])C([H])([H])[C@@]23[H])C([H])([H])O[C@@]1([H])C(=O)OC([H])([H])[H])C([H])([H])C(=O)OC([H])([H])[H]
InChI Identifier
InChI=1S/C45H66O14/c1-26-12-15-33-43(4)17-11-18-44(33,5)30(26)22-56-36(40(51)54-8)28(20-34(46)47)38(49)58-24-42(3)16-10-19-45(6)31(27(2)13-14-32(42)45)23-57-37(41(52)55-9)29(21-35(48)53-7)39(50)59-25-43/h28-33,36-37H,1-2,10-25H2,3-9H3,(H,46,47)/t28-,29-,30-,31-,32-,33-,36+,37+,42-,43-,44+,45+/m0/s1
InChI KeyIKZJSLQXHCPYJG-VTRNTCPLSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HMBC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)phamthihuong@sookmyung.ac.krNot AvailableNot Available2022-12-23View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)phamthihuong@sookmyung.ac.krNot AvailableNot Available2022-12-23View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)phamthihuong@sookmyung.ac.krNot AvailableNot Available2022-12-23View Spectrum
1D NMR[13C, ] NMR Spectrum (2D, 126 MHz, CD3OD, experimental)phamthihuong@sookmyung.ac.krNot AvailableNot Available2022-12-23View Spectrum
1D NMR[1H, ] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)phamthihuong@sookmyung.ac.krNot AvailableNot Available2022-12-23View Spectrum
1D NMR1H NMR Spectrum (1D, 500.18 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 125.78 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.27ALOGPS
logP5.48ChemAxon
logS-5.9ALOGPS
pKa (Strongest Acidic)4.16ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area187.26 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity211.94 m³·mol⁻¹ChemAxon
Polarizability89.26 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78441045  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139585462  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available