NP-MRD: Showing NP-Card for Epiroridin acid (NP0015119)

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Record Information

Version

2.0

Created at

2021-01-06 00:14:37 UTC

Updated at

2021-07-15 17:19:05 UTC

NP-MRD ID

NP0015119

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Epiroridin acid

Provided By

NPAtlas

Description

Epiroridin acid is found in Myrothecium. Epiroridin acid was first documented in 2016 (PMID: 26795403).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117163D          

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M  END

     RDKit          3D

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 32 33  1  0
 33 34  1  0
 20 35  1  0
 35 36  1  1
 35 37  1  0
 37 38  1  0
 38 39  1  0
 34  2  1  0
 37 39  1  1
 16  8  1  0
 37 18  1  0
 35  8  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  3 43  1  0
  7 44  1  0
  7 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 14 50  1  0
 15 51  1  0
 16 52  1  6
 18 53  1  1
 19 54  1  0
 19 55  1  0
 20 56  1  1
 24 57  1  0
 25 58  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  1
 29 62  1  1
 30 63  1  0
 30 64  1  0
 30 65  1  0
 31 66  1  0
 33 67  1  0
 33 68  1  0
 34 69  1  0
 34 70  1  0
 36 71  1  0
 36 72  1  0
 36 73  1  0
 38 74  1  0
 38 75  1  0
M  END


  Mrv1652306242117163D          

 75 79  0  0  0  0            999 V2000
    2.4496   -3.9213   -2.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6277   -2.6924   -2.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614   -2.6520   -2.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4590   -1.5576   -2.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7877   -1.2542   -4.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0553   -0.7753   -1.8805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7438   -0.4428   -0.5847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8778    0.0700    0.2707 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5685   -1.1482    0.8511 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0589   -1.1650    0.6008 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2665   -0.9980   -0.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0990   -1.9313   -1.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2722   -1.7862   -2.8664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6892   -2.9801   -0.9450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6625    0.0307   -1.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8473    0.8904   -0.5050 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7768    1.5019    0.3347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2081    2.0718    1.4465 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0886    2.9492    0.9648 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7850    2.2079    1.1613 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3009    2.4982    0.4358 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7430    3.2117   -0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599    4.5438   -0.6916 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186    2.6004   -1.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5664    2.2397   -2.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7060    2.3519   -1.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0900    1.5496   -0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3578    0.3029    0.1232 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5027    0.2552    1.6536 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9756    0.4365    2.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9899   -0.9012    2.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0666   -0.7739   -0.3288 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6669   -1.3887   -1.4694 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1421   -1.4763   -1.4429 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2616    0.8276    1.4102 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2978    0.0232    2.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4551    1.1202    2.3310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8906    0.5452    3.4535 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0908    1.7941    3.5713 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8377   -3.9769   -0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372   -4.8447   -2.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2785   -3.9268   -2.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1138   -3.6038   -3.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3988   -1.3680   -0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0598    0.3414   -0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1908   -2.1036    0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886   -1.2960    1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3877   -2.2188    0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6275   -0.4801    1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6884   -3.1356   -0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7711    0.2082   -2.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2979    1.5836   -1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0011    2.6353    1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409    3.8928    1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2262    3.3063   -0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5027    2.5325    2.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5465    2.4725   -2.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7192    1.8319   -3.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4371    3.2124   -1.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0127    1.8328    0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3479    0.4173   -0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9811    1.1091    2.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1869   -0.1176    2.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    0.1360    1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2008    1.4948    2.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6779   -0.7897    3.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0449   -0.8311   -2.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0202   -2.4343   -1.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8161   -0.5462   -1.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9068   -1.5701   -0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5440    0.0167    3.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2239   -1.0253    1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6789    0.5752    2.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4060   -0.2147    4.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9560    0.7068    3.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 20 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34  2  1  0  0  0  0
 37 39  1  1  0  0  0
 16  8  1  0  0  0  0
 37 18  1  0  0  0  0
 35  8  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  3 43  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 52  1  6  0  0  0
 18 53  1  1  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  1  0  0  0
 24 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 61  1  1  0  0  0
 29 62  1  1  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 30 65  1  0  0  0  0
 31 66  1  0  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
 34 69  1  0  0  0  0
 34 70  1  0  0  0  0
 36 71  1  0  0  0  0
 36 72  1  0  0  0  0
 36 73  1  0  0  0  0
 38 74  1  0  0  0  0
 38 75  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0015119

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C([H])[C@@]2([H])O[C@]3([H])C([H])([H])[C@]4([H])OC(=O)\C([H])=C(\[H])/C(/[H])=C([H])\[C@@]([H])(OC([H])([H])C([H])([H])\C(=C([H])/C(=O)OC([H])([H])[C@@]2(C([H])([H])C1([H])[H])[C@]4(C([H])([H])[H])[C@@]31OC1([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H36O10/c1-17-9-11-35-20(18(2)30)6-4-5-7-24(31)39-21-14-23-29(16-37-29)27(21,3)28(15-36-25(32)12-17)10-8-19(26(33)34)13-22(28)38-23/h4-7,12-13,18,20-23,30H,8-11,14-16H2,1-3H3,(H,33,34)/b6-4-,7-5-,17-12-/t18-,20+,21-,22+,23+,27+,28+,29-/m0/s1

> <INCHI_KEY>
AUDNYEHCZOOEAQ-WKGVYJSPSA-N

> <FORMULA>
C29H36O10

> <MOLECULAR_WEIGHT>
544.597

> <EXACT_MASS>
544.230847359

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
54.979229603456304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2S,3'R,8'R,12'Z,17'R,18'Z,20'Z,24'S,25'S)-17'-[(1S)-1-hydroxyethyl]-13',25'-dimethyl-11',22'-dioxo-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0^{3,8}.0^{8,25}]heptacosane]-4',12',18',20'-tetraene-5'-carboxylic acid

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
2.4571490469999997

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.45143179559647

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.014160804743699

> <JCHEM_PKA_STRONGEST_BASIC>
-3.038607496097322

> <JCHEM_POLAR_SURFACE_AREA>
141.12000000000003

> <JCHEM_REFRACTIVITY>
140.13840000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2S,3'R,8'R,12'Z,17'R,18'Z,20'Z,24'S,25'S)-17'-[(1S)-1-hydroxyethyl]-13',25'-dimethyl-11',22'-dioxo-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0^{3,8}.0^{8,25}]heptacosane]-4',12',18',20'-tetraene-5'-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 79  0  0  0  0  0  0  0  0999 V2000
    2.4496   -3.9213   -2.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6277   -2.6924   -2.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614   -2.6520   -2.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4590   -1.5576   -2.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7877   -1.2542   -4.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0553   -0.7753   -1.8805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7438   -0.4428   -0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8778    0.0700    0.2707 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5685   -1.1482    0.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0589   -1.1650    0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2665   -0.9980   -0.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0990   -1.9313   -1.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2722   -1.7862   -2.8664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6892   -2.9801   -0.9450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6625    0.0307   -1.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8473    0.8904   -0.5050 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7768    1.5019    0.3347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2081    2.0718    1.4465 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0886    2.9492    0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7850    2.2079    1.1613 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3009    2.4982    0.4358 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7430    3.2117   -0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599    4.5438   -0.6916 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186    2.6004   -1.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5664    2.2397   -2.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7060    2.3519   -1.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0900    1.5496   -0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3578    0.3029    0.1232 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5027    0.2552    1.6536 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9756    0.4365    2.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9899   -0.9012    2.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0666   -0.7739   -0.3288 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6669   -1.3887   -1.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1421   -1.4763   -1.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2616    0.8276    1.4102 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2978    0.0232    2.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4551    1.1202    2.3310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8906    0.5452    3.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0908    1.7941    3.5713 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8377   -3.9769   -0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372   -4.8447   -2.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2785   -3.9268   -2.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1138   -3.6038   -3.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3988   -1.3680   -0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0598    0.3414   -0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1908   -2.1036    0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886   -1.2960    1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3877   -2.2188    0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6275   -0.4801    1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6884   -3.1356   -0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7711    0.2082   -2.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2979    1.5836   -1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0011    2.6353    1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409    3.8928    1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2262    3.3063   -0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5027    2.5325    2.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5465    2.4725   -2.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7192    1.8319   -3.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4371    3.2124   -1.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0127    1.8328    0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3479    0.4173   -0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9811    1.1091    2.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1869   -0.1176    2.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    0.1360    1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2008    1.4948    2.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6779   -0.7897    3.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0449   -0.8311   -2.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0202   -2.4343   -1.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8161   -0.5462   -1.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9068   -1.5701   -0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5440    0.0167    3.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2239   -1.0253    1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6789    0.5752    2.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4060   -0.2147    4.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9560    0.7068    3.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
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 11 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
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 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
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 29 30  1  0
 29 31  1  0
 28 32  1  0
 32 33  1  0
 33 34  1  0
 20 35  1  0
 35 36  1  1
 35 37  1  0
 37 38  1  0
 38 39  1  0
 34  2  1  0
 37 39  1  1
 16  8  1  0
 37 18  1  0
 35  8  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  3 43  1  0
  7 44  1  0
  7 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 14 50  1  0
 15 51  1  0
 16 52  1  6
 18 53  1  1
 19 54  1  0
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 24 57  1  0
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 29 62  1  1
 30 63  1  0
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 33 68  1  0
 34 69  1  0
 34 70  1  0
 36 71  1  0
 36 72  1  0
 36 73  1  0
 38 74  1  0
 38 75  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       2.450  -3.921  -2.030  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.628  -2.692  -2.079  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.461  -2.652  -2.673  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.459  -1.558  -2.813  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.788  -1.254  -4.038  0.00  0.00           O+0
HETATM    6  O   UNK     0      -1.055  -0.775  -1.881  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.744  -0.443  -0.585  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.878   0.070   0.271  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.568  -1.148   0.851  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.059  -1.165   0.601  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.266  -0.998  -0.860  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.099  -1.931  -1.630  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.272  -1.786  -2.866  0.00  0.00           O+0
HETATM   14  O   UNK     0      -5.689  -2.980  -0.945  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.663   0.031  -1.424  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.847   0.890  -0.505  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.777   1.502   0.335  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.208   2.072   1.446  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.089   2.949   0.965  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.785   2.208   1.161  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.301   2.498   0.436  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.743   3.212  -0.663  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.660   4.544  -0.692  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.319   2.600  -1.855  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.566   2.240  -2.088  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.706   2.352  -1.228  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.090   1.550  -0.264  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.358   0.303   0.123  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.503   0.255   1.654  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.976   0.437   2.030  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.990  -0.901   2.179  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.067  -0.774  -0.329  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.667  -1.389  -1.469  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.142  -1.476  -1.443  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.262   0.828   1.410  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.298   0.023   2.207  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.455   1.120   2.331  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.891   0.545   3.454  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.091   1.794   3.571  0.00  0.00           O+0
HETATM   40  H   UNK     0       2.838  -3.977  -0.971  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.837  -4.845  -2.202  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.279  -3.927  -2.760  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.114  -3.604  -3.153  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.399  -1.368  -0.069  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.060   0.341  -0.622  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.191  -2.104   0.374  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.389  -1.296   1.920  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.388  -2.219   0.844  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.628  -0.480   1.222  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.688  -3.136  -0.989  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.771   0.208  -2.482  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.298   1.584  -1.157  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.001   2.635   1.980  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.141   3.893   1.576  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.226   3.306  -0.083  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.503   2.533   2.234  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.547   2.473  -2.677  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.719   1.832  -3.124  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.437   3.212  -1.363  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.013   1.833   0.285  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.348   0.417  -0.214  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.981   1.109   2.132  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.187  -0.118   2.988  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.665   0.136   1.224  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.201   1.495   2.273  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.678  -0.790   3.103  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.045  -0.831  -2.341  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.020  -2.434  -1.580  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.816  -0.546  -1.932  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.907  -1.570  -0.368  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.544   0.017   3.310  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.224  -1.025   1.920  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.679   0.575   2.174  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.406  -0.215   4.069  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.956   0.707   3.796  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    1    3   34                                                  
CONECT    3    2    4   43                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   44   45                                             
CONECT    8    7    9   16   35                                             
CONECT    9    8   10   46   47                                             
CONECT   10    9   11   48   49                                             
CONECT   11   10   12   15                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   50                                                       
CONECT   15   11   16   51                                                  
CONECT   16   15   17    8   52                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   37   53                                             
CONECT   19   18   20   54   55                                             
CONECT   20   19   21   35   56                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   57                                                  
CONECT   25   24   26   58                                                  
CONECT   26   25   27   59                                                  
CONECT   27   26   28   60                                                  
CONECT   28   27   29   32   61                                             
CONECT   29   28   30   31   62                                             
CONECT   30   29   63   64   65                                             
CONECT   31   29   66                                                       
CONECT   32   28   33                                                       
CONECT   33   32   34   67   68                                             
CONECT   34   33    2   69   70                                             
CONECT   35   20   36   37    8                                             
CONECT   36   35   71   72   73                                             
CONECT   37   35   38   39   18                                             
CONECT   38   37   39   74   75                                             
CONECT   39   38   37                                                       
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    3                                                            
CONECT   44    7                                                            
CONECT   45    7                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   14                                                            
CONECT   51   15                                                            
CONECT   52   16                                                            
CONECT   53   18                                                            
CONECT   54   19                                                            
CONECT   55   19                                                            
CONECT   56   20                                                            
CONECT   57   24                                                            
CONECT   58   25                                                            
CONECT   59   26                                                            
CONECT   60   27                                                            
CONECT   61   28                                                            
CONECT   62   29                                                            
CONECT   63   30                                                            
CONECT   64   30                                                            
CONECT   65   30                                                            
CONECT   66   31                                                            
CONECT   67   33                                                            
CONECT   68   33                                                            
CONECT   69   34                                                            
CONECT   70   34                                                            
CONECT   71   36                                                            
CONECT   72   36                                                            
CONECT   73   36                                                            
CONECT   74   38                                                            
CONECT   75   38                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  158    0
END

RDKit          3D

75 79  0  0  0  0  0  0  0  0999 V2000
    2.4496   -3.9213   -2.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6277   -2.6924   -2.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614   -2.6520   -2.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4590   -1.5576   -2.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7877   -1.2542   -4.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0553   -0.7753   -1.8805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7438   -0.4428   -0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8778    0.0700    0.2707 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5685   -1.1482    0.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0589   -1.1650    0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2665   -0.9980   -0.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0990   -1.9313   -1.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2722   -1.7862   -2.8664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6892   -2.9801   -0.9450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6625    0.0307   -1.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8473    0.8904   -0.5050 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7768    1.5019    0.3347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2081    2.0718    1.4465 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0886    2.9492    0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7850    2.2079    1.1613 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3009    2.4982    0.4358 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7430    3.2117   -0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599    4.5438   -0.6916 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186    2.6004   -1.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5664    2.2397   -2.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7060    2.3519   -1.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0900    1.5496   -0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3578    0.3029    0.1232 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5027    0.2552    1.6536 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9756    0.4365    2.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9899   -0.9012    2.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0666   -0.7739   -0.3288 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6669   -1.3887   -1.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1421   -1.4763   -1.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2616    0.8276    1.4102 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2978    0.0232    2.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4551    1.1202    2.3310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8906    0.5452    3.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0908    1.7941    3.5713 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8377   -3.9769   -0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372   -4.8447   -2.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2785   -3.9268   -2.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1138   -3.6038   -3.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3988   -1.3680   -0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0598    0.3414   -0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1908   -2.1036    0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886   -1.2960    1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3877   -2.2188    0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6275   -0.4801    1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6884   -3.1356   -0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7711    0.2082   -2.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2979    1.5836   -1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0011    2.6353    1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409    3.8928    1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2262    3.3063   -0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5027    2.5325    2.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5465    2.4725   -2.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7192    1.8319   -3.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4371    3.2124   -1.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0127    1.8328    0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3479    0.4173   -0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9811    1.1091    2.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1869   -0.1176    2.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    0.1360    1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2008    1.4948    2.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6779   -0.7897    3.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0449   -0.8311   -2.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0202   -2.4343   -1.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8161   -0.5462   -1.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9068   -1.5701   -0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5440    0.0167    3.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2239   -1.0253    1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6789    0.5752    2.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4060   -0.2147    4.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9560    0.7068    3.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  8  7  1  6
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 33 34  1  0
 20 35  1  0
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 37 38  1  0
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 35  8  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  3 43  1  0
  7 44  1  0
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  9 46  1  0
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 38 74  1  0
 38 75  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₉H₃₆O₁₀

Average Mass

544.5970 Da

Monoisotopic Mass

544.23085 Da

IUPAC Name

(1'R,2S,3'R,8'R,12'Z,17'R,18'Z,20'Z,24'S,25'S)-17'-[(1S)-1-hydroxyethyl]-13',25'-dimethyl-11',22'-dioxo-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0^{3,8}.0^{8,25}]heptacosane]-4',12',18',20'-tetraene-5'-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H](O)[C@@H]1OCC\C(C)=C/C(=O)OC[C@]23CCC(=C[C@H]2O[C@@H]2C[C@H](OC(=O)\C=C/C=C\1)[C@@]3(C)[C@]21CO1)C(O)=O

InChI Identifier

InChI=1S/C29H36O10/c1-17-9-11-35-20(18(2)30)6-4-5-7-24(31)39-21-14-23-29(16-37-29)27(21,3)28(15-36-25(32)12-17)10-8-19(26(33)34)13-22(28)38-23/h4-7,12-13,18,20-23,30H,8-11,14-16H2,1-3H3,(H,33,34)/b6-4-,7-5-,17-12-/t18-,20+,21-,22+,23+,27+,28+,29-/m0/s1

InChI Key

AUDNYEHCZOOEAQ-WKGVYJSPSA-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
Myrothecium	NPAtlas	26795403

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	2.44	ALOGPS
logP	2.46	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	4.01	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	141.12 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	140.14 m³·mol⁻¹	ChemAxon
Polarizability	54.98 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Liu HX, Liu WZ, Chen YC, Sun ZH, Tan YZ, Li HH, Zhang WM: Cytotoxic trichothecene macrolides from the endophyte fungus Myrothecium roridum. J Asian Nat Prod Res. 2016 Jul;18(7):684-9. doi: 10.1080/10286020.2015.1134505. Epub 2016 Jan 21. [PubMed:26795403 ]

Showing NP-Card for Epiroridin acid (NP0015119)

MOL for NP0015119 (Epiroridin acid)

3D MOL for NP0015119 (Epiroridin acid)

3D SDF for NP0015119 (Epiroridin acid)

3D-SDF for NP0015119 (Epiroridin acid)

PDB for NP0015119 (Epiroridin acid)

3D PDB for NP0015119 (Epiroridin acid)

SMILES for NP0015119 (Epiroridin acid)

INCHI for NP0015119 (Epiroridin acid)

Structure for NP0015119 (Epiroridin acid)

3D Structure for NP0015119 (Epiroridin acid)