NP-MRD: Showing NP-Card for 12'-Hydroxyroridin E (NP0006625)

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Record Information

Version

2.0

Created at

2020-12-09 03:35:15 UTC

Updated at

2021-07-15 16:55:20 UTC

NP-MRD ID

NP0006625

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12'-Hydroxyroridin E

Provided By

NPAtlas

Description

12'-Hydroxyroridin E is found in Myrothecium. 12'-Hydroxyroridin E was first documented in 2006 (PMID: 17080680).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119063D          

 76 80  0  0  0  0            999 V2000
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   -4.5682    1.5536    1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5627    1.1562    2.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6414    0.0408    1.6938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2326   -1.1443    1.9721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7912   -2.2809    1.3961 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3180   -2.5903    1.5378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7084   -1.5392    0.6504 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3544   -1.9236   -0.1352 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0520   -3.0712   -0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0318   -3.7868   -1.3286 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5451   -1.4043    1.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5202    4.4671   -2.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1 39  1  0  0  0  0
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M  END

     RDKit          3D

 76 80  0  0  0  0  0  0  0  0999 V2000
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 16 17  1  0
 17 18  1  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 31 30  1  1
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  6
 34 36  1  0
 36 37  1  0
 37 38  1  0
 33  2  1  0
 36 38  1  6
 31  4  1  0
 36  6  1  0
 34  8  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  4 43  1  1
  6 44  1  1
  7 45  1  0
  7 46  1  0
  8 47  1  1
 12 48  1  0
 13 49  1  0
 14 50  1  0
 15 51  1  0
 16 52  1  6
 17 53  1  1
 18 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 24 62  1  0
 24 63  1  0
 25 64  1  0
 26 65  1  0
 30 66  1  0
 30 67  1  0
 32 68  1  0
 32 69  1  0
 33 70  1  0
 33 71  1  0
 35 72  1  0
 35 73  1  0
 35 74  1  0
 37 75  1  0
 37 76  1  0
M  END


  Mrv1652307012119063D          

 76 80  0  0  0  0            999 V2000
   -5.5091    2.6348    1.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5682    1.5536    1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5627    1.1562    2.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6414    0.0408    1.6938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2326   -1.1443    1.9721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7912   -2.2809    1.3961 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3180   -2.5903    1.5378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7084   -1.5392    0.6504 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3544   -1.9236   -0.1352 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0520   -3.0712   -0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0318   -3.7868   -1.3286 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8841   -3.5755    0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5106   -2.8207    1.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5451   -1.4043    1.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0798   -0.4748    1.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8162   -0.6785   -0.1632 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2738   -1.0169    0.0619 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5145   -2.2443    0.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8210   -1.2352   -1.2231 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8357    0.4600   -0.9536 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6305    1.0070   -1.2676 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3073    2.2794   -0.5433 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8240    3.3728   -1.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9484    4.3478   -1.7820 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4648    5.3473   -2.5990 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6153    3.5526   -1.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6123    2.8125   -1.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2803    2.6261   -2.8154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1995    2.2803   -0.6170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0670    1.2068    0.2054 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2744    0.2778    0.2710 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3943    0.7575   -0.5950 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7302    0.8443    0.0638 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8171   -1.0573   -0.2932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3264   -0.9725   -1.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565   -2.1179   -0.1281 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9402   -2.4857   -0.8557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6721   -3.2614   -0.8987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8402    3.2250    0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3977    2.2045    2.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0586    3.3688    2.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4582    1.6760    3.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7641    0.1589    2.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3779   -3.1292    1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1649   -3.6042    1.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9653   -2.5686    2.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3430   -0.7538    1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591   -4.6858    0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0849   -3.4071    2.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0450   -1.0022    2.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9992    0.5983    1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3910   -1.5028   -0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7622   -0.1498    0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0582   -3.1460    0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6260   -2.4458    0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3167   -2.1500    1.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1191   -1.6782   -1.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8355    0.2393   -1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6877    1.2968   -2.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2648    2.5588   -0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5935    2.1782    0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8034    3.7939   -2.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2988    4.8195   -0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9509    5.4296   -3.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5202    4.4671   -2.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8589    1.5996    1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1476    0.6373   -0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1608    1.7790   -0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5414    0.1206   -1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4062    1.4280   -0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2292   -0.1431    0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8355   -1.7524   -2.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6078   -0.0045   -2.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2081   -1.1026   -1.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7824   -3.0676   -0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1756   -2.1617   -1.8970 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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 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
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33  2  1  0  0  0  0
 36 38  1  6  0  0  0
 31  4  1  0  0  0  0
 36  6  1  0  0  0  0
 34  8  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  3 42  1  0  0  0  0
  4 43  1  1  0  0  0
  6 44  1  1  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  8 47  1  1  0  0  0
 12 48  1  0  0  0  0
 13 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
 17 53  1  1  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 65  1  0  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
 37 75  1  0  0  0  0
 37 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006625

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C1=C([H])/C(=O)OC([H])([H])[C@]23C([H])([H])C([H])([H])C(=C([H])[C@@]2([H])O[C@]2([H])C([H])([H])[C@@]([H])(OC(=O)\C([H])=C(\[H])/C(/[H])=C([H])\[C@@]([H])(OC([H])([H])C\1([H])[H])[C@]([H])(O[H])C([H])([H])[H])[C@@]3(C([H])([H])[H])[C@@]21OC1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H38O9/c1-18-8-10-28-16-35-26(33)13-20(15-30)9-11-34-21(19(2)31)6-4-5-7-25(32)38-22-14-24(37-23(28)12-18)29(17-36-29)27(22,28)3/h4-7,12-13,19,21-24,30-31H,8-11,14-17H2,1-3H3/b6-4-,7-5-,20-13+/t19-,21-,22-,23-,24-,27-,28-,29+/m1/s1

> <INCHI_KEY>
FJAXVJONPZPBJY-CPOPXQFKSA-N

> <FORMULA>
C29H38O9

> <MOLECULAR_WEIGHT>
530.614

> <EXACT_MASS>
530.251582804

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
55.04394476333272

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

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
1.9846852913333324

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.125270086258553

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.348831704791017

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7602718457953097

> <JCHEM_POLAR_SURFACE_AREA>
124.05000000000003

> <JCHEM_REFRACTIVITY>
140.1959

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.31e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 80  0  0  0  0  0  0  0  0999 V2000
   -5.5091    2.6348    1.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5682    1.5536    1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5627    1.1562    2.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6414    0.0408    1.6938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2326   -1.1443    1.9721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7912   -2.2809    1.3961 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3180   -2.5903    1.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084   -1.5392    0.6504 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3544   -1.9236   -0.1352 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0520   -3.0712   -0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0318   -3.7868   -1.3286 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8841   -3.5755    0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5106   -2.8207    1.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5451   -1.4043    1.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0798   -0.4748    1.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8162   -0.6785   -0.1632 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2738   -1.0169    0.0619 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5145   -2.2443    0.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8210   -1.2352   -1.2231 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8357    0.4600   -0.9536 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6305    1.0070   -1.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3073    2.2794   -0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240    3.3728   -1.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9484    4.3478   -1.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4648    5.3473   -2.5990 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6153    3.5526   -1.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6123    2.8125   -1.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2803    2.6261   -2.8154 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0670    1.2068    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2744    0.2778    0.2710 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3943    0.7575   -0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7302    0.8443    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171   -1.0573   -0.2932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3264   -0.9725   -1.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565   -2.1179   -0.1281 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9402   -2.4857   -0.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6721   -3.2614   -0.8987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8402    3.2250    0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3977    2.2045    2.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0586    3.3688    2.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4582    1.6760    3.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7641    0.1589    2.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3779   -3.1292    1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1649   -3.6042    1.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9653   -2.5686    2.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3430   -0.7538    1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591   -4.6858    0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0849   -3.4071    2.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0450   -1.0022    2.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9992    0.5983    1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3910   -1.5028   -0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7622   -0.1498    0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0582   -3.1460    0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6260   -2.4458    0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3167   -2.1500    1.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1191   -1.6782   -1.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8355    0.2393   -1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6877    1.2968   -2.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2648    2.5588   -0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5935    2.1782    0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8034    3.7939   -2.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2988    4.8195   -0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9509    5.4296   -3.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5202    4.4671   -2.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8589    1.5996    1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1476    0.6373   -0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1608    1.7790   -0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5414    0.1206   -1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4062    1.4280   -0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2292   -0.1431    0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8355   -1.7524   -2.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6078   -0.0045   -2.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2081   -1.1026   -1.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7824   -3.0676   -0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1756   -2.1617   -1.8970 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 31 30  1  1
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  6
 34 36  1  0
 36 37  1  0
 37 38  1  0
 33  2  1  0
 36 38  1  6
 31  4  1  0
 36  6  1  0
 34  8  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  4 43  1  1
  6 44  1  1
  7 45  1  0
  7 46  1  0
  8 47  1  1
 12 48  1  0
 13 49  1  0
 14 50  1  0
 15 51  1  0
 16 52  1  6
 17 53  1  1
 18 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 24 62  1  0
 24 63  1  0
 25 64  1  0
 26 65  1  0
 30 66  1  0
 30 67  1  0
 32 68  1  0
 32 69  1  0
 33 70  1  0
 33 71  1  0
 35 72  1  0
 35 73  1  0
 35 74  1  0
 37 75  1  0
 37 76  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      -5.509   2.635   1.724  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.568   1.554   1.363  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.563   1.156   2.135  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.641   0.041   1.694  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.233  -1.144   1.972  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.791  -2.281   1.396  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.318  -2.590   1.538  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.708  -1.539   0.650  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.354  -1.924  -0.135  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.052  -3.071  -0.260  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.032  -3.787  -1.329  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.884  -3.575   0.828  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.511  -2.821   1.721  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.545  -1.404   1.859  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.080  -0.475   1.094  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.816  -0.679  -0.163  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.274  -1.017   0.062  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.515  -2.244   0.859  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.821  -1.235  -1.223  0.00  0.00           O+0
HETATM   20  O   UNK     0       3.836   0.460  -0.954  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.631   1.007  -1.268  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.307   2.279  -0.543  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.824   3.373  -1.421  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.948   4.348  -1.782  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.465   5.347  -2.599  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.615   3.553  -1.875  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.612   2.813  -1.707  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.280   2.626  -2.815  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.200   2.280  -0.617  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.067   1.207   0.205  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.274   0.278   0.271  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.394   0.758  -0.595  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.730   0.844   0.064  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.817  -1.057  -0.293  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.326  -0.973  -1.707  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.857  -2.118  -0.128  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.940  -2.486  -0.856  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.672  -3.261  -0.899  0.00  0.00           O+0
HETATM   39  H   UNK     0      -5.840   3.225   0.834  0.00  0.00           H+0
HETATM   40  H   UNK     0      -6.398   2.204   2.243  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.059   3.369   2.436  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.458   1.676   3.075  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.764   0.159   2.383  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.378  -3.129   1.739  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.165  -3.604   1.102  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.965  -2.569   2.572  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.343  -0.754   1.333  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.959  -4.686   0.853  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.085  -3.407   2.477  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.045  -1.002   2.775  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.999   0.598   1.383  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.391  -1.503  -0.763  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.762  -0.150   0.535  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.058  -3.146   0.391  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.626  -2.446   0.793  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.317  -2.150   1.938  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.119  -1.678  -1.776  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.835   0.239  -1.240  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.688   1.297  -2.362  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.265   2.559  -0.020  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.593   2.178   0.298  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.803   3.794  -2.195  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.299   4.819  -0.840  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.951   5.430  -3.457  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.520   4.467  -2.524  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.859   1.600   1.248  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.148   0.637  -0.040  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.161   1.779  -0.997  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.541   0.121  -1.516  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.406   1.428  -0.597  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.229  -0.143   0.229  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.835  -1.752  -2.344  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.608  -0.005  -2.131  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.208  -1.103  -1.785  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.782  -3.068  -0.419  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.176  -2.162  -1.897  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    1    3   33                                                  
CONECT    3    2    4   42                                                  
CONECT    4    3    5   31   43                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   36   44                                             
CONECT    7    6    8   45   46                                             
CONECT    8    7    9   34   47                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   48                                                  
CONECT   13   12   14   49                                                  
CONECT   14   13   15   50                                                  
CONECT   15   14   16   51                                                  
CONECT   16   15   17   20   52                                             
CONECT   17   16   18   19   53                                             
CONECT   18   17   54   55   56                                             
CONECT   19   17   57                                                       
CONECT   20   16   21                                                       
CONECT   21   20   22   58   59                                             
CONECT   22   21   23   60   61                                             
CONECT   23   22   24   26                                                  
CONECT   24   23   25   62   63                                             
CONECT   25   24   64                                                       
CONECT   26   23   27   65                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   66   67                                             
CONECT   31   30   32   34    4                                             
CONECT   32   31   33   68   69                                             
CONECT   33   32    2   70   71                                             
CONECT   34   31   35   36    8                                             
CONECT   35   34   72   73   74                                             
CONECT   36   34   37   38    6                                             
CONECT   37   36   38   75   76                                             
CONECT   38   37   36                                                       
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    3                                                            
CONECT   43    4                                                            
CONECT   44    6                                                            
CONECT   45    7                                                            
CONECT   46    7                                                            
CONECT   47    8                                                            
CONECT   48   12                                                            
CONECT   49   13                                                            
CONECT   50   14                                                            
CONECT   51   15                                                            
CONECT   52   16                                                            
CONECT   53   17                                                            
CONECT   54   18                                                            
CONECT   55   18                                                            
CONECT   56   18                                                            
CONECT   57   19                                                            
CONECT   58   21                                                            
CONECT   59   21                                                            
CONECT   60   22                                                            
CONECT   61   22                                                            
CONECT   62   24                                                            
CONECT   63   24                                                            
CONECT   64   25                                                            
CONECT   65   26                                                            
CONECT   66   30                                                            
CONECT   67   30                                                            
CONECT   68   32                                                            
CONECT   69   32                                                            
CONECT   70   33                                                            
CONECT   71   33                                                            
CONECT   72   35                                                            
CONECT   73   35                                                            
CONECT   74   35                                                            
CONECT   75   37                                                            
CONECT   76   37                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  160    0
END

RDKit          3D

76 80  0  0  0  0  0  0  0  0999 V2000
   -5.5091    2.6348    1.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5682    1.5536    1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5627    1.1562    2.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6414    0.0408    1.6938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2326   -1.1443    1.9721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7912   -2.2809    1.3961 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3180   -2.5903    1.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084   -1.5392    0.6504 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3544   -1.9236   -0.1352 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0520   -3.0712   -0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0318   -3.7868   -1.3286 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8841   -3.5755    0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5106   -2.8207    1.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5451   -1.4043    1.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0798   -0.4748    1.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8162   -0.6785   -0.1632 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2738   -1.0169    0.0619 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5145   -2.2443    0.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8210   -1.2352   -1.2231 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8357    0.4600   -0.9536 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6305    1.0070   -1.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3073    2.2794   -0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240    3.3728   -1.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9484    4.3478   -1.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4648    5.3473   -2.5990 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6153    3.5526   -1.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6123    2.8125   -1.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2803    2.6261   -2.8154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1995    2.2803   -0.6170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0670    1.2068    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2744    0.2778    0.2710 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3943    0.7575   -0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7302    0.8443    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171   -1.0573   -0.2932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3264   -0.9725   -1.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565   -2.1179   -0.1281 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9402   -2.4857   -0.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6721   -3.2614   -0.8987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8402    3.2250    0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3430   -0.7538    1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591   -4.6858    0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0849   -3.4071    2.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3910   -1.5028   -0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7622   -0.1498    0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0582   -3.1460    0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6260   -2.4458    0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3167   -2.1500    1.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1191   -1.6782   -1.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8355    0.2393   -1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6877    1.2968   -2.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2648    2.5588   -0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5935    2.1782    0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2988    4.8195   -0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9509    5.4296   -3.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5202    4.4671   -2.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1756   -2.1617   -1.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0
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 37 76  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₉H₃₈O₉

Average Mass

530.6140 Da

Monoisotopic Mass

530.25158 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H](O)[C@@H]1OCCC(CO)=CC(=O)OC[C@]23CCC(C)=C[C@H]2O[C@@H]2C[C@@H](OC(=O)\C=C\C=C\1)[C@@]3(C)[C@]21CO1

InChI Identifier

InChI=1S/C29H38O9/c1-18-8-10-28-16-35-26(33)13-20(15-30)9-11-34-21(19(2)31)6-4-5-7-25(32)38-22-14-24(37-23(28)12-18)29(17-36-29)27(22,28)3/h4-7,12-13,19,21-24,30-31H,8-11,14-17H2,1-3H3/b6-4+,7-5+,20-13?/t19-,21-,22-,23-,24-,27-,28-,29+/m1/s1

InChI Key

FJAXVJONPZPBJY-CPOPXQFKSA-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	17080680

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	1.98	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	14.35	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	124.05 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	140.2 m³·mol⁻¹	ChemAxon
Polarizability	55.04 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

Xu J, Takasaki A, Kobayashi H, Oda T, Yamada J, Mangindaan RE, Ukai K, Nagai H, Namikoshi M: Four new macrocyclic trichothecenes from two strains of marine-derived fungi of the genus Myrothecium. J Antibiot (Tokyo). 2006 Aug;59(8):451-5. doi: 10.1038/ja.2006.63. [PubMed:17080680 ]

Showing NP-Card for 12'-Hydroxyroridin E (NP0006625)

MOL for NP0006625 (12'-Hydroxyroridin E)

3D MOL for NP0006625 (12'-Hydroxyroridin E)

3D SDF for NP0006625 (12'-Hydroxyroridin E)

3D-SDF for NP0006625 (12'-Hydroxyroridin E)

PDB for NP0006625 (12'-Hydroxyroridin E)

3D PDB for NP0006625 (12'-Hydroxyroridin E)

SMILES for NP0006625 (12'-Hydroxyroridin E)

INCHI for NP0006625 (12'-Hydroxyroridin E)

Structure for NP0006625 (12'-Hydroxyroridin E)

3D Structure for NP0006625 (12'-Hydroxyroridin E)