Showing NP-Card for 3β,5α-dihydroxy-(22E,24R)-ergosta-22-en-7-one-6β-yl oleate (NP0005641)

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Record Information
Version2.0
Created at2020-12-09 02:50:24 UTC
Updated at2021-07-15 16:52:35 UTC
NP-MRD IDNP0005641
Secondary Accession NumbersNone
Natural Product Identification
Common Name3β,5α-dihydroxy-(22E,24R)-ergosta-22-en-7-one-6β-yl oleate
Provided ByNPAtlasNPAtlas Logo
Description(22E,24r)-ergosta-22-en-7-one-3beta,5alpha-dihydroxy-6beta-yl oleate is also known as dhe-7,22-edo. 3β,5α-dihydroxy-(22E,24R)-ergosta-22-en-7-one-6β-yl oleate is found in Tricholomopsis rutilans. Based on a literature review very few articles have been published on (22e,24r)-ergosta-22-en-7-one-3beta,5alpha-dihydroxy-6beta-yl oleate.
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0005641 (3β,5α-dihydroxy-(22E,24R)-ergosta-22-en-7-one-6β-yl oleate)

  Mrv1652307012118033D          

129132  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0005641 (3β,5α-dihydroxy-(22E,24R)-ergosta-22-en-7-one-6β-yl oleate)

     RDKit          3D

129132  0  0  0  0  0  0  0  0999 V2000
   14.7591    2.1278    1.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3851    2.5618    1.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4838    2.9625   -0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563    3.4043   -0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5591   -0.0396   -1.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3247   -0.5332    0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3696   -1.6465    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9792   -1.7611    2.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8793   -0.9189    1.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8974    0.2162    0.5818 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0586    3.4304    1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7194    1.6934    1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9694    2.1675   -0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0005641 (3β,5α-dihydroxy-(22E,24R)-ergosta-22-en-7-one-6β-yl oleate)

  Mrv1652307012118033D          

129132  0  0  0  0            999 V2000
   14.7591    2.1278    1.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3851    2.5618    1.3086 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4838    2.9625   -0.1390 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1563    3.4043   -0.6871 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1138    2.3070   -0.5991 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5366    1.0974   -1.3757 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5591   -0.0396   -1.3416 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3247   -0.5332    0.0909 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3696   -1.6465    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2157   -1.6164    0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6804   -0.5264    1.4542 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3830   -0.0516    0.7983 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3763   -1.1576    0.6888 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9792   -1.7611    2.0152 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0016   -2.8731    1.7460 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7915   -2.3694    1.0512 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0767   -1.3424    1.9007 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8793   -0.9189    1.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8974    0.2162    0.5818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2176   -1.7211    0.9269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3628   -1.3776    0.2007 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5501   -1.3303    1.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4141   -1.5378    2.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9097   -1.0337    0.5380 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3227    0.3461    0.8554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8094    0.6003    2.2572 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6588    1.8763    2.1051 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7758    2.0917    0.6109 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9638    2.8543    0.1834 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8507    4.2409    0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2727    2.3340    0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2714    2.0011   -0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5727    1.4800    0.2792 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.8917    0.1182   -0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6903    2.4239   -0.1761 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.4679    3.8150    0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0315    1.9427    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5981    0.7171    0.0772 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7420   -0.1521    0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3728    0.6393   -1.3987 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0318   -0.8303   -1.6953 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7406   -1.1062   -0.9884 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0852   -2.4008   -1.3005 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6081   -3.5623   -0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001   -2.7763   -2.7612 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3184   -3.9002   -3.1621 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9408   -3.8861   -2.5996 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3059   -5.0811   -2.8425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9327   -3.5043   -1.1101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5906   -2.1720   -1.0434 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1469   -1.4560   -2.1825 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7265    2.0456    2.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5454    2.8551    1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9876    1.1000    1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0586    3.4304    1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7194    1.6934    1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1660    3.8392   -0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9694    2.1675   -0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7949    4.2365   -0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2678    3.7483   -1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9017    2.0858    0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1899    2.7092   -1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7375    1.3241   -2.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5098    0.7184   -0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0536   -0.8935   -1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5795    0.2000   -1.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3465   -0.9249    0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0282    0.2999    0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6468   -2.5187   -0.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5885   -2.5143    0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4224   -0.9586    2.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3163    0.3364    1.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0242    0.8146    1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6109    0.2743   -0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4824   -0.7007    0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7182   -1.9509    0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409   -1.0346    2.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8745   -2.2729    2.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5552   -3.6352    1.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6722   -3.3531    2.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1179   -3.2753    0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9673   -2.0100    0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7607   -0.4667    1.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7996   -1.7212    2.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2025   -0.3141   -0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5581   -1.8387    0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5275    1.0437    0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0148    0.7341    2.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5221   -0.2287    2.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1229    2.7375    2.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6183    1.7773    2.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8192    2.6585    0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9546    3.0751   -0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9295    4.0816    1.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6790    4.8881    0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8476    4.6691    0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4642    2.2084    1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1194    2.1192   -1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5961    1.3922    1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5948   -0.7088    0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4653   -0.0474   -1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9982    0.0277   -0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6717    2.5086   -1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3237    3.7194    1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5652    4.2809   -0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3554    4.4131    0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6297    2.7586    0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6415    1.6303   -0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9910    1.1124    1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3411    0.1552    1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4435   -0.2127   -0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4647   -1.2121    0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4726    1.2179   -1.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2749    0.9599   -1.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8543   -0.9481   -2.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0541   -0.2437   -1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4047   -4.5249   -1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7327   -3.4832   -0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1749   -3.6710    0.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0742   -1.9014   -3.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2619   -3.1352   -2.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7872   -4.9112   -2.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6835   -4.8875   -2.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1348   -3.4678   -0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307   -4.2983   -0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774   -0.8949   -1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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 51129  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005641

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]4([H])[C@]3([H])C(=O)[C@@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]2(O[H])C1([H])[H])[C@@]([H])(C(\[H])=C(/[H])[C@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C46H78O5/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(48)51-43-42(49)41-38-27-26-37(35(5)25-24-34(4)33(2)3)44(38,6)30-29-39(41)45(7)31-28-36(47)32-46(43,45)50/h15-16,24-25,33-39,41,43,47,50H,8-14,17-23,26-32H2,1-7H3/b16-15-,25-24+/t34-,35+,36-,37+,38-,39-,41-,43+,44+,45+,46-/m0/s1

> <INCHI_KEY>
YEFGYSYQDJVEFQ-NFCNPGOKSA-N

> <FORMULA>
C46H78O5

> <MOLECULAR_WEIGHT>
711.125

> <EXACT_MASS>
710.584925612

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
89.4152826272835

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,7R,8S,10S,11S,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-5,7-dihydroxy-2,15-dimethyl-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-8-yl (9Z)-octadec-9-enoate

> <ALOGPS_LOGP>
8.82

> <JCHEM_LOGP>
12.177240212333338

> <ALOGPS_LOGS>
-7.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.682330879391689

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.713635493641572

> <JCHEM_PKA_STRONGEST_BASIC>
-2.728394985158862

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
212.67770000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.87e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,7R,8S,10S,11S,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-5,7-dihydroxy-2,15-dimethyl-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-8-yl (9Z)-octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0005641 (3β,5α-dihydroxy-(22E,24R)-ergosta-22-en-7-one-6β-yl oleate)

     RDKit          3D

129132  0  0  0  0  0  0  0  0999 V2000
   14.7591    2.1278    1.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3851    2.5618    1.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4838    2.9625   -0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563    3.4043   -0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1138    2.3070   -0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5366    1.0974   -1.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5591   -0.0396   -1.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3247   -0.5332    0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3696   -1.6465    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2157   -1.6164    0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6804   -0.5264    1.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3830   -0.0516    0.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3763   -1.1576    0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0005641 (3β,5α-dihydroxy-(22E,24R)-ergosta-22-en-7-one-6β-yl oleate)

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      14.759   2.128   1.802  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.385   2.562   1.309  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.484   2.962  -0.139  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.156   3.404  -0.687  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.114   2.307  -0.599  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.537   1.097  -1.376  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.559  -0.040  -1.342  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.325  -0.533   0.091  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.370  -1.647   0.023  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.216  -1.616   0.632  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.680  -0.526   1.454  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.383  -0.052   0.798  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.376  -1.158   0.689  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.979  -1.761   2.015  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.002  -2.873   1.746  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.792  -2.369   1.051  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.077  -1.342   1.901  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.879  -0.919   1.103  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.897   0.216   0.582  0.00  0.00           O+0
HETATM   20  O   UNK     0      -0.218  -1.721   0.927  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.363  -1.378   0.201  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.550  -1.330   1.092  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.414  -1.538   2.299  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.910  -1.034   0.538  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.323   0.346   0.855  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.809   0.600   2.257  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.659   1.876   2.105  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.776   2.092   0.611  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.964   2.854   0.183  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.851   4.241   0.860  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.273   2.334   0.601  0.00  0.00           C+0
HETATM   32  C   UNK     0      -9.271   2.001  -0.207  0.00  0.00           C+0
HETATM   33  C   UNK     0     -10.573   1.480   0.279  0.00  0.00           C+0
HETATM   34  C   UNK     0     -10.892   0.118  -0.280  0.00  0.00           C+0
HETATM   35  C   UNK     0     -11.690   2.424  -0.176  0.00  0.00           C+0
HETATM   36  C   UNK     0     -11.468   3.815   0.382  0.00  0.00           C+0
HETATM   37  C   UNK     0     -13.031   1.943   0.280  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.598   0.717   0.077  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.742  -0.152   0.448  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.373   0.639  -1.399  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.032  -0.830  -1.695  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.741  -1.106  -0.988  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.085  -2.401  -1.301  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.608  -3.562  -0.499  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.200  -2.776  -2.761  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.318  -3.900  -3.162  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.941  -3.886  -2.600  0.00  0.00           C+0
HETATM   48  O   UNK     0      -0.306  -5.081  -2.842  0.00  0.00           O+0
HETATM   49  C   UNK     0      -0.933  -3.504  -1.110  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.591  -2.172  -1.043  0.00  0.00           C+0
HETATM   51  O   UNK     0      -1.147  -1.456  -2.183  0.00  0.00           O+0
HETATM   52  H   UNK     0      14.726   2.046   2.912  0.00  0.00           H+0
HETATM   53  H   UNK     0      15.545   2.855   1.541  0.00  0.00           H+0
HETATM   54  H   UNK     0      14.988   1.100   1.414  0.00  0.00           H+0
HETATM   55  H   UNK     0      13.059   3.430   1.899  0.00  0.00           H+0
HETATM   56  H   UNK     0      12.719   1.693   1.417  0.00  0.00           H+0
HETATM   57  H   UNK     0      14.166   3.839  -0.189  0.00  0.00           H+0
HETATM   58  H   UNK     0      13.969   2.167  -0.744  0.00  0.00           H+0
HETATM   59  H   UNK     0      11.795   4.237  -0.071  0.00  0.00           H+0
HETATM   60  H   UNK     0      12.268   3.748  -1.716  0.00  0.00           H+0
HETATM   61  H   UNK     0      10.902   2.086   0.463  0.00  0.00           H+0
HETATM   62  H   UNK     0      10.190   2.709  -1.045  0.00  0.00           H+0
HETATM   63  H   UNK     0      11.738   1.324  -2.439  0.00  0.00           H+0
HETATM   64  H   UNK     0      12.510   0.718  -0.972  0.00  0.00           H+0
HETATM   65  H   UNK     0      11.054  -0.894  -1.873  0.00  0.00           H+0
HETATM   66  H   UNK     0       9.579   0.200  -1.754  0.00  0.00           H+0
HETATM   67  H   UNK     0      11.347  -0.925   0.395  0.00  0.00           H+0
HETATM   68  H   UNK     0      10.028   0.300   0.735  0.00  0.00           H+0
HETATM   69  H   UNK     0       9.647  -2.519  -0.557  0.00  0.00           H+0
HETATM   70  H   UNK     0       7.588  -2.514   0.508  0.00  0.00           H+0
HETATM   71  H   UNK     0       7.422  -0.959   2.468  0.00  0.00           H+0
HETATM   72  H   UNK     0       8.316   0.336   1.625  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.024   0.815   1.358  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.611   0.274  -0.242  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.482  -0.701   0.179  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.718  -1.951   0.031  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.541  -1.035   2.704  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.875  -2.273   2.488  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.555  -3.635   1.137  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.672  -3.353   2.713  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.118  -3.275   0.900  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.967  -2.010   0.023  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.761  -0.467   1.981  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.800  -1.721   2.885  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.202  -0.314  -0.152  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.558  -1.839   0.905  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.527   1.044   0.556  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.015   0.734   2.995  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.522  -0.229   2.512  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.123   2.737   2.589  0.00  0.00           H+0
HETATM   91  H   UNK     0      -6.618   1.777   2.615  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.819   2.659   0.347  0.00  0.00           H+0
HETATM   93  H   UNK     0      -6.955   3.075  -0.900  0.00  0.00           H+0
HETATM   94  H   UNK     0      -6.930   4.082   1.970  0.00  0.00           H+0
HETATM   95  H   UNK     0      -7.679   4.888   0.559  0.00  0.00           H+0
HETATM   96  H   UNK     0      -5.848   4.669   0.682  0.00  0.00           H+0
HETATM   97  H   UNK     0      -8.464   2.208   1.665  0.00  0.00           H+0
HETATM   98  H   UNK     0      -9.119   2.119  -1.272  0.00  0.00           H+0
HETATM   99  H   UNK     0     -10.596   1.392   1.380  0.00  0.00           H+0
HETATM  100  H   UNK     0     -10.595  -0.709   0.409  0.00  0.00           H+0
HETATM  101  H   UNK     0     -10.465  -0.047  -1.292  0.00  0.00           H+0
HETATM  102  H   UNK     0     -11.998   0.028  -0.392  0.00  0.00           H+0
HETATM  103  H   UNK     0     -11.672   2.509  -1.282  0.00  0.00           H+0
HETATM  104  H   UNK     0     -11.324   3.719   1.485  0.00  0.00           H+0
HETATM  105  H   UNK     0     -10.565   4.281  -0.079  0.00  0.00           H+0
HETATM  106  H   UNK     0     -12.355   4.413   0.166  0.00  0.00           H+0
HETATM  107  H   UNK     0     -13.630   2.759   0.765  0.00  0.00           H+0
HETATM  108  H   UNK     0     -13.642   1.630  -0.614  0.00  0.00           H+0
HETATM  109  H   UNK     0     -12.991   1.112   1.014  0.00  0.00           H+0
HETATM  110  H   UNK     0      -7.341   0.155   1.307  0.00  0.00           H+0
HETATM  111  H   UNK     0      -7.444  -0.213  -0.435  0.00  0.00           H+0
HETATM  112  H   UNK     0      -6.465  -1.212   0.632  0.00  0.00           H+0
HETATM  113  H   UNK     0      -4.473   1.218  -1.691  0.00  0.00           H+0
HETATM  114  H   UNK     0      -6.275   0.960  -1.914  0.00  0.00           H+0
HETATM  115  H   UNK     0      -4.854  -0.948  -2.773  0.00  0.00           H+0
HETATM  116  H   UNK     0      -5.852  -1.503  -1.416  0.00  0.00           H+0
HETATM  117  H   UNK     0      -3.054  -0.244  -1.228  0.00  0.00           H+0
HETATM  118  H   UNK     0      -3.405  -4.525  -1.053  0.00  0.00           H+0
HETATM  119  H   UNK     0      -4.733  -3.483  -0.484  0.00  0.00           H+0
HETATM  120  H   UNK     0      -3.175  -3.671   0.492  0.00  0.00           H+0
HETATM  121  H   UNK     0      -3.074  -1.901  -3.423  0.00  0.00           H+0
HETATM  122  H   UNK     0      -4.262  -3.135  -2.910  0.00  0.00           H+0
HETATM  123  H   UNK     0      -2.211  -3.844  -4.287  0.00  0.00           H+0
HETATM  124  H   UNK     0      -2.787  -4.911  -2.995  0.00  0.00           H+0
HETATM  125  H   UNK     0      -0.396  -3.033  -3.104  0.00  0.00           H+0
HETATM  126  H   UNK     0       0.684  -4.888  -2.923  0.00  0.00           H+0
HETATM  127  H   UNK     0       0.135  -3.468  -0.818  0.00  0.00           H+0
HETATM  128  H   UNK     0      -1.431  -4.298  -0.516  0.00  0.00           H+0
HETATM  129  H   UNK     0      -0.377  -0.895  -1.919  0.00  0.00           H+0
CONECT    1    2   52   53   54                                             
CONECT    2    1    3   55   56                                             
CONECT    3    2    4   57   58                                             
CONECT    4    3    5   59   60                                             
CONECT    5    4    6   61   62                                             
CONECT    6    5    7   63   64                                             
CONECT    7    6    8   65   66                                             
CONECT    8    7    9   67   68                                             
CONECT    9    8   10   69                                                  
CONECT   10    9   11   70                                                  
CONECT   11   10   12   71   72                                             
CONECT   12   11   13   73   74                                             
CONECT   13   12   14   75   76                                             
CONECT   14   13   15   77   78                                             
CONECT   15   14   16   79   80                                             
CONECT   16   15   17   81   82                                             
CONECT   17   16   18   83   84                                             
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   50   85                                             
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   42   86                                             
CONECT   25   24   26   38   87                                             
CONECT   26   25   27   88   89                                             
CONECT   27   26   28   90   91                                             
CONECT   28   27   29   38   92                                             
CONECT   29   28   30   31   93                                             
CONECT   30   29   94   95   96                                             
CONECT   31   29   32   97                                                  
CONECT   32   31   33   98                                                  
CONECT   33   32   34   35   99                                             
CONECT   34   33  100  101  102                                             
CONECT   35   33   36   37  103                                             
CONECT   36   35  104  105  106                                             
CONECT   37   35  107  108  109                                             
CONECT   38   28   39   40   25                                             
CONECT   39   38  110  111  112                                             
CONECT   40   38   41  113  114                                             
CONECT   41   40   42  115  116                                             
CONECT   42   41   43   24  117                                             
CONECT   43   42   44   45   50                                             
CONECT   44   43  118  119  120                                             
CONECT   45   43   46  121  122                                             
CONECT   46   45   47  123  124                                             
CONECT   47   46   48   49  125                                             
CONECT   48   47  126                                                       
CONECT   49   47   50  127  128                                             
CONECT   50   49   51   21   43                                             
CONECT   51   50  129                                                       
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    2                                                            
CONECT   56    2                                                            
CONECT   57    3                                                            
CONECT   58    3                                                            
CONECT   59    4                                                            
CONECT   60    4                                                            
CONECT   61    5                                                            
CONECT   62    5                                                            
CONECT   63    6                                                            
CONECT   64    6                                                            
CONECT   65    7                                                            
CONECT   66    7                                                            
CONECT   67    8                                                            
CONECT   68    8                                                            
CONECT   69    9                                                            
CONECT   70   10                                                            
CONECT   71   11                                                            
CONECT   72   11                                                            
CONECT   73   12                                                            
CONECT   74   12                                                            
CONECT   75   13                                                            
CONECT   76   13                                                            
CONECT   77   14                                                            
CONECT   78   14                                                            
CONECT   79   15                                                            
CONECT   80   15                                                            
CONECT   81   16                                                            
CONECT   82   16                                                            
CONECT   83   17                                                            
CONECT   84   17                                                            
CONECT   85   21                                                            
CONECT   86   24                                                            
CONECT   87   25                                                            
CONECT   88   26                                                            
CONECT   89   26                                                            
CONECT   90   27                                                            
CONECT   91   27                                                            
CONECT   92   28                                                            
CONECT   93   29                                                            
CONECT   94   30                                                            
CONECT   95   30                                                            
CONECT   96   30                                                            
CONECT   97   31                                                            
CONECT   98   32                                                            
CONECT   99   33                                                            
CONECT  100   34                                                            
CONECT  101   34                                                            
CONECT  102   34                                                            
CONECT  103   35                                                            
CONECT  104   36                                                            
CONECT  105   36                                                            
CONECT  106   36                                                            
CONECT  107   37                                                            
CONECT  108   37                                                            
CONECT  109   37                                                            
CONECT  110   39                                                            
CONECT  111   39                                                            
CONECT  112   39                                                            
CONECT  113   40                                                            
CONECT  114   40                                                            
CONECT  115   41                                                            
CONECT  116   41                                                            
CONECT  117   42                                                            
CONECT  118   44                                                            
CONECT  119   44                                                            
CONECT  120   44                                                            
CONECT  121   45                                                            
CONECT  122   45                                                            
CONECT  123   46                                                            
CONECT  124   46                                                            
CONECT  125   47                                                            
CONECT  126   48                                                            
CONECT  127   49                                                            
CONECT  128   49                                                            
CONECT  129   51                                                            
MASTER        0    0    0    0    0    0    0    0  129    0  264    0
END
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3D PDB for NP0005641 (3β,5α-dihydroxy-(22E,24R)-ergosta-22-en-7-one-6β-yl oleate)

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SMILES for NP0005641 (3β,5α-dihydroxy-(22E,24R)-ergosta-22-en-7-one-6β-yl oleate)
[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]4([H])[C@]3([H])C(=O)[C@@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]2(O[H])C1([H])[H])[C@@]([H])(C(\[H])=C(/[H])[C@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0005641 (3β,5α-dihydroxy-(22E,24R)-ergosta-22-en-7-one-6β-yl oleate)
InChI=1S/C46H78O5/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(48)51-43-42(49)41-38-27-26-37(35(5)25-24-34(4)33(2)3)44(38,6)30-29-39(41)45(7)31-28-36(47)32-46(43,45)50/h15-16,24-25,33-39,41,43,47,50H,8-14,17-23,26-32H2,1-7H3/b16-15-,25-24+/t34-,35+,36-,37+,38-,39-,41-,43+,44+,45+,46-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(22E,24R)-Ergosta-22-en-7-one-3b,5a-dihydroxy-6b-yl oleateGenerator
(22E,24R)-Ergosta-22-en-7-one-3b,5a-dihydroxy-6b-yl oleic acidGenerator
(22E,24R)-Ergosta-22-en-7-one-3beta,5alpha-dihydroxy-6beta-yl oleic acidGenerator
(22E,24R)-Ergosta-22-en-7-one-3β,5α-dihydroxy-6β-yl oleateGenerator
(22E,24R)-Ergosta-22-en-7-one-3β,5α-dihydroxy-6β-yl oleic acidGenerator
DHE-7,22-edoMeSH
3b,5a-Dihydroxy-(22E,24R)-ergosta-22-en-7-one-6b-yl oleateGenerator
3b,5a-Dihydroxy-(22E,24R)-ergosta-22-en-7-one-6b-yl oleic acidGenerator
3beta,5alpha-Dihydroxy-(22E,24R)-ergosta-22-en-7-one-6beta-yl oleic acidGenerator
3Β,5α-dihydroxy-(22E,24R)-ergosta-22-en-7-one-6β-yl oleateGenerator
3Β,5α-dihydroxy-(22E,24R)-ergosta-22-en-7-one-6β-yl oleic acidGenerator
Chemical FormulaC46H78O5
Average Mass711.1250 Da
Monoisotopic Mass710.58493 Da
IUPAC Name(1S,2R,5S,7R,8S,10S,11S,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-5,7-dihydroxy-2,15-dimethyl-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-8-yl (9Z)-octadec-9-enoate
Traditional Name(1S,2R,5S,7R,8S,10S,11S,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-5,7-dihydroxy-2,15-dimethyl-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-8-yl (9Z)-octadec-9-enoate
CAS Registry NumberNot Available
SMILES
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H]1C(=O)[C@H]2[C@@H]3CC[C@H]([C@H](C)\C=C\[C@H](C)C(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@]12O
InChI Identifier
InChI=1S/C46H78O5/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(48)51-43-42(49)41-38-27-26-37(35(5)25-24-34(4)33(2)3)44(38,6)30-29-39(41)45(7)31-28-36(47)32-46(43,45)50/h15-16,24-25,33-39,41,43,47,50H,8-14,17-23,26-32H2,1-7H3/b16-15-,25-24+/t34-,35+,36-,37+,38-,39-,41-,43+,44+,45+,46-/m0/s1
InChI KeyYEFGYSYQDJVEFQ-NFCNPGOKSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Tricholomopsis rutilansNPAtlas
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
logP8.82ALOGPS
logP12.18ChemAxon
logS-7.6ALOGPS
pKa (Strongest Acidic)12.71ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.83 ŲChemAxon
Rotatable Bond Count21ChemAxon
Refractivity212.68 m³·mol⁻¹ChemAxon
Polarizability89.42 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA002647  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10193384  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21580602  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References