Np mrd loader

Showing NP-Card for Roselipin-2A (NP0001758)

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Record Information
Version2.0
Created at2020-10-21 16:13:30 UTC
Updated at2021-07-15 16:45:11 UTC
NP-MRD IDNP0001758
Secondary Accession NumbersNone
Natural Product Identification
Common NameRoselipin-2A
Provided ByNPAtlasNPAtlas Logo
Description Roselipin-2A is found in Clonostachys rosea and Gliocladium. Based on a literature review very few articles have been published on (2S,3R,4S)-2,3,4,5-tetrahydroxypentyl (2E,6E,10E)-13-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0001758 (Roselipin-2A)


  Mrv1652307012117053D          

131131  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0001758 (Roselipin-2A)

     RDKit          3D

131131  0  0  0  0  0  0  0  0999 V2000
   -8.1582   -5.9059   -1.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8418   -6.0876   -2.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4612   -4.8422   -2.9769 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5895   -4.5283   -3.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0001758 (Roselipin-2A)


  Mrv1652307012117053D          

131131  0  0  0  0            999 V2000
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   -1.5460    1.5609   -1.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1655    1.4526    0.6784 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2522    0.8738    1.9350 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    1.4567    0.1118 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4067    2.3507   -1.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966    2.0290    1.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785    1.2853    1.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2776   -0.0718    1.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9734    1.8770    2.6629 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0752    0.9496    3.7053 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2981    2.2785    2.1214 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0289    3.3610    1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0599    1.2501    1.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2854    0.8459    1.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9312    1.4920    2.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9840   -0.1610    0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3555   -0.6074   -0.1070 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2254   -0.6129    1.1245 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0262   -1.5250    0.4197 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3965   -0.9292   -0.9058 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2521   -0.6796   -1.6670 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3823   -1.6657   -1.7324 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0034   -2.8675   -2.2571 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7228   -1.7267   -1.0368 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7098   -2.6897   -0.0575 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8587   -1.8319   -2.0201 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8813   -3.0019   -2.7435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3894   -6.8298   -0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0088   -5.0980   -0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9733   -5.7271   -2.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0669   -6.5768   -1.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1162   -6.8345   -3.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5566   -5.0062   -3.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3250   -3.8386   -3.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1579   -3.9656   -4.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0126   -5.4566   -4.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0149   -2.8139   -2.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1468   -3.4389   -1.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3955   -4.9353   -0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7485   -5.1117   -2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0560   -4.2138   -0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3085   -3.3405   -2.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3650   -3.4306    0.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0809   -3.6725    0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8794   -1.6009    1.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6586   -0.0046    0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5284   -1.5468   -0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5129   -0.9261   -1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7646   -0.9870    1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8355    0.4019    2.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6848    4.2165    1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1492    3.3009   -0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7108    2.5832   -0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7790    7.8523    0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1246    6.8158   -0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8967    7.4002   -1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9448    3.6379    3.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9966    4.8702    2.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9054    2.4058    1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2165    2.1872    4.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2671    0.4324    2.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6860    0.7797    4.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8328   -1.7784   -0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2871   -1.2115   -2.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8596   -0.3155   -2.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3992    0.4664   -1.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7131   -0.4456    1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0491    1.1144   -2.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0766    2.5984   -1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5934    1.8524   -1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4534    2.5386    0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3841    1.5210    2.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5078    0.4265   -0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0025    3.3621   -0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5419    2.4837   -1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1065    1.8179   -2.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8810    3.0332    1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4518   -0.1079    0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3434   -0.6937    1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0615   -0.6399    1.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5256    2.7982    3.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5609    1.4038    4.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8668    2.7990    2.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9912    3.5018    0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7806    4.3234    1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4036   -0.0623   -2.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5896   -0.9773   -2.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7273   -2.7714   -3.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8991   -0.7426   -0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6373   -2.9397    0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8082   -1.6706   -1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7747   -0.9742   -2.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0001758

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])OC(=O)C(=C(/[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@@]1([H])O[C@@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H74O15/c1-12-21(2)13-22(3)14-27(8)40(57-42-39(52)38(51)37(50)33(56-42)20-54-30(11)44)28(9)16-25(6)34(47)23(4)15-24(5)35(48)26(7)17-29(10)41(53)55-19-32(46)36(49)31(45)18-43/h15-17,21-23,26-28,31-40,42-43,45-52H,12-14,18-20H2,1-11H3/b24-15+,25-16+,29-17+/t21-,22-,23+,26-,27+,28+,31+,32+,33+,34+,35-,36-,37-,38+,39+,40+,42-/m1/s1

> <INCHI_KEY>
NCIXLNTUPVOTSJ-MPKQZEDBSA-N

> <FORMULA>
C42H74O15

> <MOLECULAR_WEIGHT>
819.039

> <EXACT_MASS>
818.502771683

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
91.23820163328658

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S)-2,3,4,5-tetrahydroxypentyl (2E,4R,5S,6E,8S,9S,10E,12S,13S,18R)-13-{[(2S,3S,4S,5S,6S)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
2.845109799666665

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.726747626492038

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.10302224608005

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1204343941959332

> <JCHEM_POLAR_SURFACE_AREA>
253.12999999999997

> <JCHEM_REFRACTIVITY>
213.93300000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S)-2,3,4,5-tetrahydroxypentyl (2E,4R,5S,6E,8S,9S,10E,12S,13S,18R)-13-{[(2S,3S,4S,5S,6S)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0001758 (Roselipin-2A)

     RDKit          3D

131131  0  0  0  0  0  0  0  0999 V2000
   -8.1582   -5.9059   -1.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8418   -6.0876   -2.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4612   -4.8422   -2.9769 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5895   -4.5283   -3.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2211   -3.6387   -2.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1055   -3.8358   -1.0923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7675   -4.1092   -1.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0001758 (Roselipin-2A)

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      -8.158  -5.906  -1.484  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.842  -6.088  -2.245  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.461  -4.842  -2.977  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.590  -4.528  -3.978  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.221  -3.639  -2.091  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.106  -3.836  -1.092  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.768  -4.109  -1.655  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.260  -3.109   0.171  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.401  -1.680   0.330  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.585  -1.035  -0.373  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.270  -0.749   0.539  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.783   0.554   0.693  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.470   1.106   1.915  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.735   2.237   1.734  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.433   3.396   1.434  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.003   3.408   0.054  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.692   4.617  -0.164  0.00  0.00           O+0
HETATM   18  C   UNK     0      -5.174   5.875  -0.141  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.063   7.037  -0.393  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.958   6.032   0.093  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.472   3.721   2.490  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.067   4.926   2.256  0.00  0.00           O+0
HETATM   23  C   UNK     0      -6.462   2.557   2.453  0.00  0.00           C+0
HETATM   24  O   UNK     0      -7.438   2.727   3.448  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.669   1.338   2.816  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.112   1.621   4.093  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.146  -0.716  -0.506  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.630  -0.360  -1.834  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.023  -0.055   0.136  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.254   0.959  -0.241  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.546   1.561  -1.530  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.166   1.453   0.678  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.252   0.874   1.935  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.191   1.457   0.112  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.407   2.351  -1.091  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.097   2.029   1.182  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.079   1.285   1.649  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.278  -0.072   1.128  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.973   1.877   2.663  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.075   0.950   3.705  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.298   2.279   2.121  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.029   3.361   1.034  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.060   1.250   1.405  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.285   0.846   1.709  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.931   1.492   2.879  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.984  -0.161   0.885  0.00  0.00           C+0
HETATM   47  O   UNK     0       7.356  -0.607  -0.107  0.00  0.00           O+0
HETATM   48  O   UNK     0       9.225  -0.613   1.125  0.00  0.00           O+0
HETATM   49  C   UNK     0      10.026  -1.525   0.420  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.396  -0.929  -0.906  0.00  0.00           C+0
HETATM   51  O   UNK     0       9.252  -0.680  -1.667  0.00  0.00           O+0
HETATM   52  C   UNK     0      11.382  -1.666  -1.732  0.00  0.00           C+0
HETATM   53  O   UNK     0      11.003  -2.868  -2.257  0.00  0.00           O+0
HETATM   54  C   UNK     0      12.723  -1.727  -1.037  0.00  0.00           C+0
HETATM   55  O   UNK     0      12.710  -2.690  -0.058  0.00  0.00           O+0
HETATM   56  C   UNK     0      13.859  -1.832  -2.020  0.00  0.00           C+0
HETATM   57  O   UNK     0      13.881  -3.002  -2.744  0.00  0.00           O+0
HETATM   58  H   UNK     0      -8.389  -6.830  -0.934  0.00  0.00           H+0
HETATM   59  H   UNK     0      -8.009  -5.098  -0.740  0.00  0.00           H+0
HETATM   60  H   UNK     0      -8.973  -5.727  -2.203  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.067  -6.577  -1.668  0.00  0.00           H+0
HETATM   62  H   UNK     0      -7.116  -6.835  -3.058  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.557  -5.006  -3.586  0.00  0.00           H+0
HETATM   64  H   UNK     0      -8.325  -3.839  -3.520  0.00  0.00           H+0
HETATM   65  H   UNK     0      -7.158  -3.966  -4.845  0.00  0.00           H+0
HETATM   66  H   UNK     0      -8.013  -5.457  -4.347  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.015  -2.814  -2.802  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.147  -3.439  -1.525  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.396  -4.935  -0.755  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.749  -5.112  -2.134  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.056  -4.214  -0.780  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.309  -3.341  -2.293  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.365  -3.431   0.810  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.081  -3.672   0.761  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.879  -1.601   1.413  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.659  -0.005   0.060  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.528  -1.547  -0.106  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.513  -0.926  -1.431  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.765  -0.987   1.486  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.836   0.402   2.539  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.685   4.216   1.490  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.149   3.301  -0.680  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.711   2.583  -0.164  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.779   7.852   0.310  0.00  0.00           H+0
HETATM   85  H   UNK     0      -7.125   6.816  -0.187  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.897   7.400  -1.429  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.945   3.638   3.468  0.00  0.00           H+0
HETATM   88  H   UNK     0      -6.997   4.870   2.646  0.00  0.00           H+0
HETATM   89  H   UNK     0      -6.905   2.406   1.466  0.00  0.00           H+0
HETATM   90  H   UNK     0      -7.216   2.187   4.264  0.00  0.00           H+0
HETATM   91  H   UNK     0      -6.267   0.432   2.970  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.686   0.780   4.409  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.833  -1.778  -0.546  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.287  -1.212  -2.261  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.860  -0.316  -2.604  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.399   0.466  -1.891  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.713  -0.446   1.148  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.049   1.114  -2.412  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.077   2.598  -1.496  0.00  0.00           H+0
HETATM  100  H   UNK     0      -2.593   1.852  -1.715  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.453   2.539   0.848  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.384   1.521   2.672  0.00  0.00           H+0
HETATM  103  H   UNK     0       1.508   0.427  -0.166  0.00  0.00           H+0
HETATM  104  H   UNK     0       1.002   3.362  -0.974  0.00  0.00           H+0
HETATM  105  H   UNK     0       2.542   2.484  -1.241  0.00  0.00           H+0
HETATM  106  H   UNK     0       1.107   1.818  -2.002  0.00  0.00           H+0
HETATM  107  H   UNK     0       1.881   3.033   1.503  0.00  0.00           H+0
HETATM  108  H   UNK     0       3.452  -0.108   0.037  0.00  0.00           H+0
HETATM  109  H   UNK     0       2.343  -0.694   1.304  0.00  0.00           H+0
HETATM  110  H   UNK     0       4.061  -0.640   1.673  0.00  0.00           H+0
HETATM  111  H   UNK     0       3.526   2.798   3.126  0.00  0.00           H+0
HETATM  112  H   UNK     0       4.561   1.404   4.434  0.00  0.00           H+0
HETATM  113  H   UNK     0       5.867   2.799   2.900  0.00  0.00           H+0
HETATM  114  H   UNK     0       5.991   3.502   0.465  0.00  0.00           H+0
HETATM  115  H   UNK     0       4.293   2.987   0.297  0.00  0.00           H+0
HETATM  116  H   UNK     0       4.781   4.323   1.493  0.00  0.00           H+0
HETATM  117  H   UNK     0       5.598   0.767   0.537  0.00  0.00           H+0
HETATM  118  H   UNK     0       8.125   2.571   2.699  0.00  0.00           H+0
HETATM  119  H   UNK     0       8.932   1.016   2.990  0.00  0.00           H+0
HETATM  120  H   UNK     0       7.362   1.297   3.789  0.00  0.00           H+0
HETATM  121  H   UNK     0       9.451  -2.488   0.268  0.00  0.00           H+0
HETATM  122  H   UNK     0      10.923  -1.806   1.013  0.00  0.00           H+0
HETATM  123  H   UNK     0      10.851   0.083  -0.641  0.00  0.00           H+0
HETATM  124  H   UNK     0       9.404  -0.062  -2.409  0.00  0.00           H+0
HETATM  125  H   UNK     0      11.590  -0.977  -2.635  0.00  0.00           H+0
HETATM  126  H   UNK     0      10.727  -2.771  -3.200  0.00  0.00           H+0
HETATM  127  H   UNK     0      12.899  -0.743  -0.496  0.00  0.00           H+0
HETATM  128  H   UNK     0      13.637  -2.940   0.228  0.00  0.00           H+0
HETATM  129  H   UNK     0      14.808  -1.671  -1.451  0.00  0.00           H+0
HETATM  130  H   UNK     0      13.775  -0.974  -2.704  0.00  0.00           H+0
HETATM  131  H   UNK     0      13.622  -2.817  -3.687  0.00  0.00           H+0
CONECT    1    2   58   59   60                                             
CONECT    2    1    3   61   62                                             
CONECT    3    2    4    5   63                                             
CONECT    4    3   64   65   66                                             
CONECT    5    3    6   67   68                                             
CONECT    6    5    7    8   69                                             
CONECT    7    6   70   71   72                                             
CONECT    8    6    9   73   74                                             
CONECT    9    8   10   11   75                                             
CONECT   10    9   76   77   78                                             
CONECT   11    9   12   27   79                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   25   80                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   21   81                                             
CONECT   16   15   17   82   83                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18   84   85   86                                             
CONECT   20   18                                                            
CONECT   21   15   22   23   87                                             
CONECT   22   21   88                                                       
CONECT   23   21   24   25   89                                             
CONECT   24   23   90                                                       
CONECT   25   23   26   13   91                                             
CONECT   26   25   92                                                       
CONECT   27   11   28   29   93                                             
CONECT   28   27   94   95   96                                             
CONECT   29   27   30   97                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   98   99  100                                             
CONECT   32   30   33   34  101                                             
CONECT   33   32  102                                                       
CONECT   34   32   35   36  103                                             
CONECT   35   34  104  105  106                                             
CONECT   36   34   37  107                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37  108  109  110                                             
CONECT   39   37   40   41  111                                             
CONECT   40   39  112                                                       
CONECT   41   39   42   43  113                                             
CONECT   42   41  114  115  116                                             
CONECT   43   41   44  117                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44  118  119  120                                             
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50  121  122                                             
CONECT   50   49   51   52  123                                             
CONECT   51   50  124                                                       
CONECT   52   50   53   54  125                                             
CONECT   53   52  126                                                       
CONECT   54   52   55   56  127                                             
CONECT   55   54  128                                                       
CONECT   56   54   57  129  130                                             
CONECT   57   56  131                                                       
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    2                                                            
CONECT   62    2                                                            
CONECT   63    3                                                            
CONECT   64    4                                                            
CONECT   65    4                                                            
CONECT   66    4                                                            
CONECT   67    5                                                            
CONECT   68    5                                                            
CONECT   69    6                                                            
CONECT   70    7                                                            
CONECT   71    7                                                            
CONECT   72    7                                                            
CONECT   73    8                                                            
CONECT   74    8                                                            
CONECT   75    9                                                            
CONECT   76   10                                                            
CONECT   77   10                                                            
CONECT   78   10                                                            
CONECT   79   11                                                            
CONECT   80   13                                                            
CONECT   81   15                                                            
CONECT   82   16                                                            
CONECT   83   16                                                            
CONECT   84   19                                                            
CONECT   85   19                                                            
CONECT   86   19                                                            
CONECT   87   21                                                            
CONECT   88   22                                                            
CONECT   89   23                                                            
CONECT   90   24                                                            
CONECT   91   25                                                            
CONECT   92   26                                                            
CONECT   93   27                                                            
CONECT   94   28                                                            
CONECT   95   28                                                            
CONECT   96   28                                                            
CONECT   97   29                                                            
CONECT   98   31                                                            
CONECT   99   31                                                            
CONECT  100   31                                                            
CONECT  101   32                                                            
CONECT  102   33                                                            
CONECT  103   34                                                            
CONECT  104   35                                                            
CONECT  105   35                                                            
CONECT  106   35                                                            
CONECT  107   36                                                            
CONECT  108   38                                                            
CONECT  109   38                                                            
CONECT  110   38                                                            
CONECT  111   39                                                            
CONECT  112   40                                                            
CONECT  113   41                                                            
CONECT  114   42                                                            
CONECT  115   42                                                            
CONECT  116   42                                                            
CONECT  117   43                                                            
CONECT  118   45                                                            
CONECT  119   45                                                            
CONECT  120   45                                                            
CONECT  121   49                                                            
CONECT  122   49                                                            
CONECT  123   50                                                            
CONECT  124   51                                                            
CONECT  125   52                                                            
CONECT  126   53                                                            
CONECT  127   54                                                            
CONECT  128   55                                                            
CONECT  129   56                                                            
CONECT  130   56                                                            
CONECT  131   57                                                            
MASTER        0    0    0    0    0    0    0    0  131    0  262    0
END
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3D PDB for NP0001758 (Roselipin-2A)

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SMILES for NP0001758 (Roselipin-2A)
[H]OC([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])OC(=O)C(=C(/[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@@]1([H])O[C@@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H]
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INCHI for NP0001758 (Roselipin-2A)
InChI=1S/C42H74O15/c1-12-21(2)13-22(3)14-27(8)40(57-42-39(52)38(51)37(50)33(56-42)20-54-30(11)44)28(9)16-25(6)34(47)23(4)15-24(5)35(48)26(7)17-29(10)41(53)55-19-32(46)36(49)31(45)18-43/h15-17,21-23,26-28,31-40,42-43,45-52H,12-14,18-20H2,1-11H3/b24-15+,25-16+,29-17+/t21-,22-,23+,26-,27+,28+,31+,32+,33+,34+,35-,36-,37-,38+,39+,40+,42-/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(2S,3R,4S)-2,3,4,5-Tetrahydroxypentyl (2E,6E,10E)-13-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoic acidGenerator
Chemical FormulaC42H74O15
Average Mass819.0390 Da
Monoisotopic Mass818.50277 Da
IUPAC Name(2S,3R,4S)-2,3,4,5-tetrahydroxypentyl (2E,4R,5S,6E,8S,9S,10E,12S,13S,18R)-13-{[(2S,3S,4S,5S,6S)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate
Traditional Name(2S,3R,4S)-2,3,4,5-tetrahydroxypentyl (2E,4R,5S,6E,8S,9S,10E,12S,13S,18R)-13-{[(2S,3S,4S,5S,6S)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate
CAS Registry NumberNot Available
SMILES
CCC(C)CC(C)CC(C)C(OC1OC(COC(C)=O)C(O)C(O)C1O)C(C)\C=C(/C)C(O)C(C)\C=C(/C)C(O)C(C)\C=C(/C)C(=O)OC[C@H](O)[C@H](O)[C@@H](O)CO
InChI Identifier
InChI=1S/C42H74O15/c1-12-21(2)13-22(3)14-27(8)40(57-42-39(52)38(51)37(50)33(56-42)20-54-30(11)44)28(9)16-25(6)34(47)23(4)15-24(5)35(48)26(7)17-29(10)41(53)55-19-32(46)36(49)31(45)18-43/h15-17,21-23,26-28,31-40,42-43,45-52H,12-14,18-20H2,1-11H3/b24-15+,25-16+,29-17+/t21?,22?,23?,26?,27?,28?,31-,32-,33?,34?,35?,36+,37?,38?,39?,40?,42?/m0/s1
InChI KeyNCIXLNTUPVOTSJ-MPKQZEDBSA-N
Experimental Spectra
Not Available
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 Origin
Species NameSourceReference
Clonostachys roseaLOTUS Database
GliocladiumNPAtlas
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
logP2.48ALOGPS
logP2.85ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)12.1ChemAxon
pKa (Strongest Basic)-1.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area253.13 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity213.93 m³·mol⁻¹ChemAxon
Polarizability91.24 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA014183  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78445255  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139587036  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References