NP-MRD: Showing NP-Card for Calcaride D (NP0012080)

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Record Information

Version

2.0

Created at

2021-01-05 21:34:04 UTC

Updated at

2021-07-15 17:10:47 UTC

NP-MRD ID

NP0012080

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Calcaride D

Provided By

NPAtlas

Description

Calcaride D is found in Calcarisporium sp. KF525. Based on a literature review very few articles have been published on Calcaride D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121583D          

 91 92  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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  1  2  1  0
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M  END


  Mrv1652307012121583D          

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 49 91  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012080

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@]([H])(OC(=O)C1=C(O[H])C([H])=C(OC([H])([H])[H])C([H])=C1C([H])([H])[C@]([H])(OC(=O)C([H])([H])[C@]([H])(OC(=O)C1=C(O[H])C([H])=C(O[H])C([H])=C1C([H])([H])[C@]([H])(OC(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H42O16/c1-16(47-29(42)13-23(36)15-34)6-20-10-22(35)12-25(37)30(20)32(43)49-19(4)9-28(41)46-17(2)7-21-11-24(45-5)14-26(38)31(21)33(44)48-18(3)8-27(39)40/h10-12,14,16-19,23,34-38H,6-9,13,15H2,1-5H3,(H,39,40)/t16-,17-,18-,19-,23+/m1/s1

> <INCHI_KEY>
UIVWEKMYYMKGGR-HEKOCPBTSA-N

> <FORMULA>
C33H42O16

> <MOLECULAR_WEIGHT>
694.683

> <EXACT_MASS>
694.247285272

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
70.63835313689663

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-{2-[(2R)-2-{[(3R)-3-{2-[(2R)-2-{[(3S)-3,4-dihydroxybutanoyl]oxy}propyl]-4,6-dihydroxybenzoyloxy}butanoyl]oxy}propyl]-6-hydroxy-4-methoxybenzoyloxy}butanoic acid

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
4.219019676

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.472607707713815

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.364068479571194

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9449543894408388

> <JCHEM_POLAR_SURFACE_AREA>
252.87999999999994

> <JCHEM_REFRACTIVITY>
168.98090000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-{2-[(2R)-2-{[(3R)-3-{2-[(2R)-2-{[(3S)-3,4-dihydroxybutanoyl]oxy}propyl]-4,6-dihydroxybenzoyloxy}butanoyl]oxy}propyl]-6-hydroxy-4-methoxybenzoyloxy}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 91 92  0  0  0  0  0  0  0  0999 V2000
   -6.9806   -5.9024   -2.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8228   -5.1647   -2.4560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7852   -4.3931   -1.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8457   -4.3269   -0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7885   -3.5590    0.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9341   -3.5542    1.5329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6740   -2.8445    1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5559   -2.1852    2.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4861   -2.2311    3.2318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5291   -1.4320    2.8914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5035   -0.8753    4.1601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7883    0.6207    4.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3502   -1.0426    5.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0831   -0.4429    4.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767   -0.6326    4.9985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1211    0.3247    3.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5816   -2.9044    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3253   -2.1776    0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3372   -0.8727   -0.3209 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3178    0.1295    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0061   -0.3919   -0.5449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4142   -0.3328   -1.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1054   -0.6913   -2.7822 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052    0.1442   -1.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0101    1.6187   -2.2083 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6894    2.2760   -0.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2710    2.1819   -2.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8731    3.0083   -3.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973    3.3413   -4.1317 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2440    3.5355   -3.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7146    4.3872   -4.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8568    4.5887   -5.1137 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9457    5.0056   -3.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7796    4.7966   -2.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0123    5.4263   -2.8338 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3237    3.9599   -1.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0675    3.3247   -1.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7244    2.3538   -0.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2975    0.9690   -1.1052 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9374    0.3726   -2.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6745    0.9516   -0.7747 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1141    0.2354    0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1936   -0.3736    0.9471 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4924    0.1701    0.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5232   -0.5433    2.1302 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0319   -1.8456    1.9913 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7231    0.1009    3.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0257    1.4040    3.5088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6686   -3.6847   -0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9341   -6.2601   -3.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0575   -6.8239   -2.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8596   -5.2574   -2.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7708   -4.8524   -0.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1315   -3.1084    2.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4300   -1.2485    4.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3967    1.0827    3.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3994    1.2027    4.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9016    0.8258    4.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5137   -0.5035    5.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1237   -2.1024    5.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2500    0.4359    2.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9999   -2.0170    1.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5216   -2.8052   -0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6542   -1.1545   -1.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3217   -0.2303    0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4530    0.8319   -0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9358    0.7978    0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5053   -0.0544   -0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5504   -0.4227   -2.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6636    1.8370   -3.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6997    3.3792   -1.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7375    1.9223   -0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1033    2.0328   -0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0524    5.1550   -5.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2944    5.6684   -4.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6337    5.2851   -2.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9877    3.8052   -1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891    2.7822    0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6810    2.2889   -0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7442    0.3396   -0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835    1.1212   -3.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0224   -0.2666   -2.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7446   -0.3626   -2.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1482   -0.4076    0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9326    1.2125    0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5795   -0.6244    2.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4738   -2.3945    2.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9486   -0.4846    4.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6204   -0.0276    3.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4193    2.0630    3.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8204   -3.7298   -1.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
  7 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
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 28 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 17 49  2  0
 49  3  1  0
 37 30  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  4 53  1  0
  6 54  1  0
 11 55  1  1
 12 56  1  0
 12 57  1  0
 12 58  1  0
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 13 60  1  0
 16 61  1  0
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 18 63  1  0
 19 64  1  6
 20 65  1  0
 20 66  1  0
 20 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  6
 26 71  1  0
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 36 77  1  0
 38 78  1  0
 38 79  1  0
 39 80  1  1
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 40 83  1  0
 44 84  1  0
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 45 86  1  1
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 47 89  1  0
 48 90  1  0
 49 91  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -6.981  -5.902  -2.776  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.823  -5.165  -2.456  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.785  -4.393  -1.278  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.846  -4.327  -0.436  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.789  -3.559   0.740  0.00  0.00           C+0
HETATM    6  O   UNK     0      -7.934  -3.554   1.533  0.00  0.00           O+0
HETATM    7  C   UNK     0      -5.674  -2.845   1.100  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.556  -2.185   2.362  0.00  0.00           C+0
HETATM    9  O   UNK     0      -6.486  -2.231   3.232  0.00  0.00           O+0
HETATM   10  O   UNK     0      -4.529  -1.432   2.891  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.503  -0.875   4.160  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.788   0.621   4.029  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.350  -1.043   5.029  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.083  -0.443   4.446  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.977  -0.633   4.999  0.00  0.00           O+0
HETATM   16  O   UNK     0      -2.121   0.325   3.301  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.582  -2.904   0.235  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.325  -2.178   0.385  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.337  -0.873  -0.321  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.318   0.130   0.097  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.006  -0.392  -0.545  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.414  -0.333  -1.811  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.105  -0.691  -2.782  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.005   0.144  -1.959  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.010   1.619  -2.208  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.689   2.276  -0.988  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.271   2.182  -2.241  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.873   3.008  -3.136  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.197   3.341  -4.132  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.244   3.535  -3.011  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.715   4.387  -4.021  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.857   4.589  -5.114  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.946   5.006  -3.967  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.780   4.797  -2.879  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.012   5.426  -2.834  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.324   3.960  -1.887  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.067   3.325  -1.940  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.724   2.354  -0.903  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.298   0.969  -1.105  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.937   0.373  -2.404  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.675   0.952  -0.775  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.114   0.235   0.342  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.194  -0.374   0.947  0.00  0.00           O+0
HETATM   44  C   UNK     0       7.492   0.170   0.820  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.523  -0.543   2.130  0.00  0.00           C+0
HETATM   46  O   UNK     0       7.032  -1.846   1.991  0.00  0.00           O+0
HETATM   47  C   UNK     0       6.723   0.101   3.221  0.00  0.00           C+0
HETATM   48  O   UNK     0       7.026   1.404   3.509  0.00  0.00           O+0
HETATM   49  C   UNK     0      -4.669  -3.685  -0.943  0.00  0.00           C+0
HETATM   50  H   UNK     0      -6.934  -6.260  -3.825  0.00  0.00           H+0
HETATM   51  H   UNK     0      -7.058  -6.824  -2.133  0.00  0.00           H+0
HETATM   52  H   UNK     0      -7.860  -5.257  -2.674  0.00  0.00           H+0
HETATM   53  H   UNK     0      -7.771  -4.852  -0.629  0.00  0.00           H+0
HETATM   54  H   UNK     0      -8.132  -3.108   2.360  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.430  -1.248   4.691  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.397   1.083   3.135  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.399   1.203   4.890  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.902   0.826   4.021  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.514  -0.503   5.975  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.124  -2.102   5.353  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.250   0.436   2.772  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.000  -2.017   1.441  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.522  -2.805  -0.115  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.654  -1.155  -1.408  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.322  -0.230   0.292  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.453   0.832  -0.800  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.936   0.798   0.904  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.505  -0.054  -0.985  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.550  -0.423  -2.742  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.664   1.837  -3.051  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.700   3.379  -1.090  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.738   1.922  -0.942  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.103   2.033  -0.082  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.052   5.155  -5.903  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.294   5.668  -4.766  0.00  0.00           H+0
HETATM   76  H   UNK     0       7.634   5.285  -2.059  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.988   3.805  -1.044  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.189   2.782   0.066  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.681   2.289  -0.665  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.744   0.340  -0.323  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.784   1.121  -3.196  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.022  -0.267  -2.359  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.745  -0.363  -2.754  0.00  0.00           H+0
HETATM   84  H   UNK     0       8.148  -0.408   0.104  0.00  0.00           H+0
HETATM   85  H   UNK     0       7.933   1.212   0.949  0.00  0.00           H+0
HETATM   86  H   UNK     0       8.579  -0.624   2.505  0.00  0.00           H+0
HETATM   87  H   UNK     0       7.474  -2.394   2.707  0.00  0.00           H+0
HETATM   88  H   UNK     0       6.949  -0.485   4.173  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.620  -0.028   3.117  0.00  0.00           H+0
HETATM   90  H   UNK     0       6.419   2.063   3.079  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.820  -3.730  -1.636  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   49                                                  
CONECT    4    3    5   53                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5   54                                                       
CONECT    7    5    8   17                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13   55                                             
CONECT   12   11   56   57   58                                             
CONECT   13   11   14   59   60                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   61                                                       
CONECT   17    7   18   49                                                  
CONECT   18   17   19   62   63                                             
CONECT   19   18   20   21   64                                             
CONECT   20   19   65   66   67                                             
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   68   69                                             
CONECT   25   24   26   27   70                                             
CONECT   26   25   71   72   73                                             
CONECT   27   25   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   37                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   74                                                       
CONECT   33   31   34   75                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34   76                                                       
CONECT   36   34   37   77                                                  
CONECT   37   36   38   30                                                  
CONECT   38   37   39   78   79                                             
CONECT   39   38   40   41   80                                             
CONECT   40   39   81   82   83                                             
CONECT   41   39   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   84   85                                             
CONECT   45   44   46   47   86                                             
CONECT   46   45   87                                                       
CONECT   47   45   48   88   89                                             
CONECT   48   47   90                                                       
CONECT   49   17    3   91                                                  
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    4                                                            
CONECT   54    6                                                            
CONECT   55   11                                                            
CONECT   56   12                                                            
CONECT   57   12                                                            
CONECT   58   12                                                            
CONECT   59   13                                                            
CONECT   60   13                                                            
CONECT   61   16                                                            
CONECT   62   18                                                            
CONECT   63   18                                                            
CONECT   64   19                                                            
CONECT   65   20                                                            
CONECT   66   20                                                            
CONECT   67   20                                                            
CONECT   68   24                                                            
CONECT   69   24                                                            
CONECT   70   25                                                            
CONECT   71   26                                                            
CONECT   72   26                                                            
CONECT   73   26                                                            
CONECT   74   32                                                            
CONECT   75   33                                                            
CONECT   76   35                                                            
CONECT   77   36                                                            
CONECT   78   38                                                            
CONECT   79   38                                                            
CONECT   80   39                                                            
CONECT   81   40                                                            
CONECT   82   40                                                            
CONECT   83   40                                                            
CONECT   84   44                                                            
CONECT   85   44                                                            
CONECT   86   45                                                            
CONECT   87   46                                                            
CONECT   88   47                                                            
CONECT   89   47                                                            
CONECT   90   48                                                            
CONECT   91   49                                                            
MASTER        0    0    0    0    0    0    0    0   91    0  184    0
END

RDKit          3D

91 92  0  0  0  0  0  0  0  0999 V2000
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 49 91  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(3R)-3-{2-[(2R)-2-{[(3R)-3-{2-[(2R)-2-{[(3S)-3,4-dihydroxybutanoyl]oxy}propyl]-4,6-dihydroxybenzoyloxy}butanoyl]oxy}propyl]-6-hydroxy-4-methoxybenzoyloxy}butanoate	Generator

Chemical Formula

C₃₃H₄₂O₁₆

Average Mass

694.6830 Da

Monoisotopic Mass

694.24729 Da

IUPAC Name

(3R)-3-{2-[(2R)-2-{[(3R)-3-{2-[(2R)-2-{[(3S)-3,4-dihydroxybutanoyl]oxy}propyl]-4,6-dihydroxybenzoyloxy}butanoyl]oxy}propyl]-6-hydroxy-4-methoxybenzoyloxy}butanoic acid

Traditional Name

(3R)-3-{2-[(2R)-2-{[(3R)-3-{2-[(2R)-2-{[(3S)-3,4-dihydroxybutanoyl]oxy}propyl]-4,6-dihydroxybenzoyloxy}butanoyl]oxy}propyl]-6-hydroxy-4-methoxybenzoyloxy}butanoic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C(C(=O)O[C@H](C)CC(O)=O)C(C[C@@H](C)OC(=O)C[C@@H](C)OC(=O)C2=C(O)C=C(O)C=C2C[C@@H](C)OC(=O)C[C@H](O)CO)=C1

InChI Identifier

InChI=1S/C33H42O16/c1-16(47-29(42)13-23(36)15-34)6-20-10-22(35)12-25(37)30(20)32(43)49-19(4)9-28(41)46-17(2)7-21-11-24(45-5)14-26(38)31(21)33(44)48-18(3)8-27(39)40/h10-12,14,16-19,23,34-38H,6-9,13,15H2,1-5H3,(H,39,40)/t16-,17-,18-,19-,23+/m1/s1

InChI Key

UIVWEKMYYMKGGR-HEKOCPBTSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Calcarisporium sp. KF525	NPAtlas	23994907

Chemical Taxonomy

Classification

Not classified

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	2.83	ALOGPS
logP	4.22	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.36	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	252.88 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	168.98 m³·mol⁻¹	ChemAxon
Polarizability	70.64 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA003411

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30771342

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584048

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Calcaride D (NP0012080)

MOL for NP0012080 (Calcaride D)

3D MOL for NP0012080 (Calcaride D)

3D SDF for NP0012080 (Calcaride D)

3D-SDF for NP0012080 (Calcaride D)

PDB for NP0012080 (Calcaride D)

3D PDB for NP0012080 (Calcaride D)

SMILES for NP0012080 (Calcaride D)

INCHI for NP0012080 (Calcaride D)

Structure for NP0012080 (Calcaride D)

3D Structure for NP0012080 (Calcaride D)