NP-MRD: Showing NP-Card for fasciculol K (NP0043364)

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Record Information

Version

1.0

Created at

2021-06-21 00:47:32 UTC

Updated at

2021-06-30 00:19:00 UTC

NP-MRD ID

NP0043364

Secondary Accession Numbers

None

Natural Product Identification

Common Name

fasciculol K

Provided By

JEOL Database JEOL Logo

Description

CHEMBL2375631 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. fasciculol K is found in Naematoloma fasciculare. It was first documented in 2013 (Kim, K. H., et al.). Based on a literature review very few articles have been published on CHEMBL2375631.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102473D          

106109  0  0  0  0            999 V2000
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   -2.2709   -3.1488    7.6981 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

106109  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306212102473D          

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    3.9554    2.8862   -4.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8937    0.3380   -2.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5903    1.9388   -2.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5829    2.5823   -0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9344    0.8795    0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
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 44102  1  1  0  0  0
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 43101  1  0  0  0  0
 11 63  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043364

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C(=O)O[C@@]1([H])[C@]([H])(O[H])C([H])([H])[C@@]2(C3=C(C([H])([H])C([H])([H])[C@@]2([H])C1(C([H])([H])[H])C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])O[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])[C@@]([H])(O[H])C3([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H60O10/c1-31(2)25-11-10-22-23(34(25,6)16-24(38)30(31)46-29(43)18-33(5,45)17-28(41)42)15-27(40)36(8)21(13-14-35(22,36)7)20(19-37)9-12-26(39)32(3,4)44/h20-21,24-27,30,37-40,44-45H,9-19H2,1-8H3,(H,41,42)/t20-,21+,24+,25-,26+,27-,30-,33-,34+,35-,36-/m0/s1

> <INCHI_KEY>
MMDIZKAAMZRKRJ-KKGPIOPUSA-N

> <FORMULA>
C36H60O10

> <MOLECULAR_WEIGHT>
652.866

> <EXACT_MASS>
652.418648132

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
73.42560236190957

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-5-{[(2S,4R,5R,7R,11S,14R,15R,16S)-4,16-dihydroxy-2,6,6,11,15-pentamethyl-14-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
1.8180240333333315

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.636372499785782

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.169154506114515

> <JCHEM_PKA_STRONGEST_BASIC>
-0.26521580882920126

> <JCHEM_POLAR_SURFACE_AREA>
184.98

> <JCHEM_REFRACTIVITY>
172.26650000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-5-{[(2S,4R,5R,7R,11S,14R,15R,16S)-4,16-dihydroxy-2,6,6,11,15-pentamethyl-14-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

106109  0  0  0  0  0  0  0  0999 V2000
   -3.7771   -3.3462    7.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2709   -3.1488    7.6981 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9574   -2.6639    9.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6342   -4.4340    7.5368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6701   -2.2360    6.5916 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2421   -2.2386    6.7180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1710   -0.7867    6.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5019    0.1280    5.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5438   -0.3427    4.0733 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9943   -0.5747    3.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6825    0.6615    3.4686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7801    0.6934    3.1881 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7122    0.8418    3.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5181    1.1499    2.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4629    1.4987    1.2672 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1174    3.0081    1.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481    1.3550   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1159    1.1323   -1.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5824    0.9283   -0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9259    0.7878    0.7842 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6214    1.9528    1.2274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6829    0.4791    1.6427 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2781   -1.0056    1.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2163    1.0451   -2.6467 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3468   -0.4671   -2.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9195    1.6386   -3.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5760    1.7334   -5.0002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6821    2.3421   -5.6824 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815    2.5840   -5.2356 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9655    2.5458   -6.6553 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9501    3.7227   -7.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7807    4.8345   -6.8453 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1802    3.4836   -8.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9902    4.6167   -9.4589 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2537    4.2578  -10.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1634    5.7977   -9.5028 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3032    5.0068   -8.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    3.9020   -8.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1146    2.7017   -8.6867 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5570    4.3751   -8.4113 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9249    2.0817   -4.4388 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5517    0.8348   -5.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076    3.1954   -4.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5215    1.8806   -2.9302 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6616    1.3899   -2.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038    1.5648   -0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3359   -2.4201    7.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0032   -3.7173    6.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1572   -4.1006    8.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2958   -3.3958    9.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4428   -1.7096    9.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8784   -2.5528    9.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840   -5.0266    8.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -2.6953    5.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5464   -1.1957    4.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6262    0.4478    3.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555    1.6630    3.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1031   -0.0692    4.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198    1.6559    4.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1054    0.2677    2.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2367    1.9586    2.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2423    3.2530    2.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0076    3.6289    1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6346    3.3575    0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9230    0.0025   -1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6580   -0.0226    0.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9860    1.7423    2.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5580   -1.3455    1.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0075   -1.1757    0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1363   -0.9441   -2.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5817   -1.0002   -2.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5425   -0.6813   -3.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1872    3.4052   -9.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6826    2.5202   -8.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8552    3.3495  -11.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7700    5.0758  -11.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3101    4.1054  -11.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919    6.0038   -8.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7635    5.8344   -9.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1112    5.3956   -7.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1163    3.5740   -8.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8161    0.0702   -5.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0419    1.0952   -6.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3207    0.3803   -4.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2303    3.4528   -5.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6786    4.1130   -4.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2895    2.9021   -2.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937    0.3380   -2.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5903    1.9388   -2.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5829    2.5823   -0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9344    0.8795    0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  1  0
 12  9  1  0
 17 15  1  0
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  7  5  1  0
 22 15  1  0
  5  2  1  0
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  2  1  1  0
 27 26  1  0
 41 42  1  6
 29 41  1  0
 24 25  1  6
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 44 45  1  0
  5  6  1  0
 15 14  1  0
 27 28  1  0
 14 13  1  0
 44102  1  1
 13 12  1  0
 15 16  1  6
 12 22  1  0
 12 64  1  6
 45 46  1  0
 31 32  2  0
 29 30  1  0
 34 36  1  6
 46 17  1  0
 34 35  1  0
 30 31  1  0
 38 39  2  0
 18 17  2  0
 38 40  1  0
 31 33  1  0
  2  3  1  0
 41 44  1  0
  2  4  1  1
 33 34  1  0
 20 21  1  0
 24 26  1  0
 41 43  1  0
 34 37  1  0
 10 11  1  0
 27 84  1  6
 29 86  1  1
 26 82  1  0
 26 83  1  0
 45103  1  0
 45104  1  0
 46105  1  0
 46106  1  0
 19 72  1  0
 19 73  1  0
 20 74  1  6
 14 67  1  0
 14 68  1  0
 13 65  1  0
 13 66  1  0
 33 87  1  0
 33 88  1  0
 37 93  1  0
 37 94  1  0
  9 60  1  1
  8 58  1  0
  8 59  1  0
 10 61  1  0
 10 62  1  0
  7 56  1  0
  7 57  1  0
  5 54  1  6
  1 47  1  0
  1 48  1  0
  1 49  1  0
 42 96  1  0
 42 97  1  0
 42 98  1  0
 25 79  1  0
 25 80  1  0
 25 81  1  0
 23 76  1  0
 23 77  1  0
 23 78  1  0
  6 55  1  0
 28 85  1  0
 16 69  1  0
 16 70  1  0
 16 71  1  0
 36 92  1  0
 35 89  1  0
 35 90  1  0
 35 91  1  0
 40 95  1  0
  3 50  1  0
  3 51  1  0
  3 52  1  0
  4 53  1  0
 21 75  1  0
 43 99  1  0
 43100  1  0
 43101  1  0
 11 63  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.777  -3.346   7.519  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.271  -3.149   7.698  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.957  -2.664   9.117  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.634  -4.434   7.537  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.670  -2.236   6.592  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.242  -2.239   6.718  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.171  -0.787   6.598  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.502   0.128   5.556  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.544  -0.343   4.073  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.994  -0.575   3.619  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.683   0.662   3.469  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.780   0.693   3.188  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.712   0.842   3.607  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.518   1.150   2.334  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.463   1.499   1.267  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.117   3.008   1.449  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.848   1.355  -0.202  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.116   1.132  -1.131  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.582   0.928  -0.724  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.926   0.788   0.784  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.621   1.953   1.227  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.683   0.479   1.643  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.278  -1.006   1.355  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.216   1.045  -2.647  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.347  -0.467  -2.948  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.920   1.639  -3.515  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.576   1.733  -5.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.682   2.342  -5.682  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.682   2.584  -5.236  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.966   2.546  -6.655  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.950   3.723  -7.330  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.781   4.835  -6.845  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.180   3.484  -8.800  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.990   4.617  -9.459  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.254   4.258 -10.929  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.163   5.798  -9.503  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.303   5.007  -8.753  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.316   3.902  -8.637  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.115   2.702  -8.687  0.00  0.00           O+0
HETATM   40  O   UNK     0       5.557   4.375  -8.411  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.925   2.082  -4.439  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.552   0.835  -5.099  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.008   3.195  -4.534  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.522   1.881  -2.930  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.662   1.390  -2.024  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.304   1.565  -0.548  0.00  0.00           C+0
HETATM   47  H   UNK     0      -4.336  -2.420   7.683  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.003  -3.717   6.513  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.157  -4.101   8.217  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.296  -3.396   9.860  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.443  -1.710   9.342  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.878  -2.553   9.269  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.984  -5.027   8.226  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.884  -2.695   5.619  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.010  -3.178   6.868  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.257  -0.757   6.470  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.964  -0.336   7.576  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.460   0.265   5.867  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.968   1.119   5.633  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.018  -1.303   4.014  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.027  -1.106   2.666  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.546  -1.196   4.330  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.626   0.448   3.350  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.256   1.663   3.380  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.103  -0.069   4.074  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.820   1.656   4.333  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.105   0.268   2.054  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.237   1.959   2.510  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.242   3.253   2.451  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.008   3.629   1.285  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.635   3.357   0.733  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.923   0.003  -1.204  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.182   1.745  -1.143  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.658  -0.023   0.859  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.986   1.742   2.114  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.558  -1.345   1.974  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.112  -1.685   1.560  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.008  -1.176   0.314  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.136  -0.944  -2.358  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.582  -1.000  -2.710  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.543  -0.681  -3.997  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.839   1.046  -3.416  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.184   2.642  -3.152  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.456   0.742  -5.448  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.467   1.791  -5.524  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.446   3.610  -4.921  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.187   3.405  -9.260  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.683   2.520  -8.934  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.855   3.349 -11.032  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.770   5.076 -11.444  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.310   4.105 -11.466  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.892   6.004  -8.583  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.764   5.834  -9.310  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.111   5.396  -7.747  0.00  0.00           H+0
HETATM   95  H   UNK     0       6.116   3.574  -8.333  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.816   0.070  -5.348  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.042   1.095  -6.046  0.00  0.00           H+0
HETATM   98  H   UNK     0       3.321   0.380  -4.468  0.00  0.00           H+0
HETATM   99  H   UNK     0       3.230   3.453  -5.575  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.679   4.113  -4.033  0.00  0.00           H+0
HETATM  101  H   UNK     0       3.955   2.886  -4.082  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.290   2.902  -2.581  0.00  0.00           H+0
HETATM  103  H   UNK     0       2.894   0.338  -2.221  0.00  0.00           H+0
HETATM  104  H   UNK     0       3.590   1.939  -2.206  0.00  0.00           H+0
HETATM  105  H   UNK     0       2.583   2.582  -0.247  0.00  0.00           H+0
HETATM  106  H   UNK     0       2.934   0.880   0.028  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    5    1    3    4                                             
CONECT    3    2   50   51   52                                             
CONECT    4    2   53                                                       
CONECT    5    7    2    6   54                                             
CONECT    6    5   55                                                       
CONECT    7    8    5   56   57                                             
CONECT    8    9    7   58   59                                             
CONECT    9   12    8   10   60                                             
CONECT   10    9   11   61   62                                             
CONECT   11   10   63                                                       
CONECT   12    9   13   22   64                                             
CONECT   13   14   12   65   66                                             
CONECT   14   15   13   67   68                                             
CONECT   15   17   22   14   16                                             
CONECT   16   15   69   70   71                                             
CONECT   17   15   46   18                                                  
CONECT   18   19   24   17                                                  
CONECT   19   18   20   72   73                                             
CONECT   20   19   22   21   74                                             
CONECT   21   20   75                                                       
CONECT   22   20   15   23   12                                             
CONECT   23   22   76   77   78                                             
CONECT   24   44   25   18   26                                             
CONECT   25   24   79   80   81                                             
CONECT   26   27   24   82   83                                             
CONECT   27   29   26   28   84                                             
CONECT   28   27   85                                                       
CONECT   29   27   41   30   86                                             
CONECT   30   29   31                                                       
CONECT   31   32   30   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   87   88                                             
CONECT   34   36   35   33   37                                             
CONECT   35   34   89   90   91                                             
CONECT   36   34   92                                                       
CONECT   37   38   34   93   94                                             
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   95                                                       
CONECT   41   42   29   44   43                                             
CONECT   42   41   96   97   98                                             
CONECT   43   41   99  100  101                                             
CONECT   44   24   45  102   41                                             
CONECT   45   44   46  103  104                                             
CONECT   46   45   17  105  106                                             
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    3                                                            
CONECT   51    3                                                            
CONECT   52    3                                                            
CONECT   53    4                                                            
CONECT   54    5                                                            
CONECT   55    6                                                            
CONECT   56    7                                                            
CONECT   57    7                                                            
CONECT   58    8                                                            
CONECT   59    8                                                            
CONECT   60    9                                                            
CONECT   61   10                                                            
CONECT   62   10                                                            
CONECT   63   11                                                            
CONECT   64   12                                                            
CONECT   65   13                                                            
CONECT   66   13                                                            
CONECT   67   14                                                            
CONECT   68   14                                                            
CONECT   69   16                                                            
CONECT   70   16                                                            
CONECT   71   16                                                            
CONECT   72   19                                                            
CONECT   73   19                                                            
CONECT   74   20                                                            
CONECT   75   21                                                            
CONECT   76   23                                                            
CONECT   77   23                                                            
CONECT   78   23                                                            
CONECT   79   25                                                            
CONECT   80   25                                                            
CONECT   81   25                                                            
CONECT   82   26                                                            
CONECT   83   26                                                            
CONECT   84   27                                                            
CONECT   85   28                                                            
CONECT   86   29                                                            
CONECT   87   33                                                            
CONECT   88   33                                                            
CONECT   89   35                                                            
CONECT   90   35                                                            
CONECT   91   35                                                            
CONECT   92   36                                                            
CONECT   93   37                                                            
CONECT   94   37                                                            
CONECT   95   40                                                            
CONECT   96   42                                                            
CONECT   97   42                                                            
CONECT   98   42                                                            
CONECT   99   43                                                            
CONECT  100   43                                                            
CONECT  101   43                                                            
CONECT  102   44                                                            
CONECT  103   45                                                            
CONECT  104   45                                                            
CONECT  105   46                                                            
CONECT  106   46                                                            
MASTER        0    0    0    0    0    0    0    0  106    0  218    0
END

RDKit          3D

106109  0  0  0  0  0  0  0  0999 V2000
   -3.7771   -3.3462    7.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2709   -3.1488    7.6981 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9574   -2.6639    9.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6342   -4.4340    7.5368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6701   -2.2360    6.5916 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2421   -2.2386    6.7180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1710   -0.7867    6.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5019    0.1280    5.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5438   -0.3427    4.0733 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9943   -0.5747    3.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6825    0.6615    3.4686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7801    0.6934    3.1881 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7122    0.8418    3.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5181    1.1499    2.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4629    1.4987    1.2672 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1174    3.0081    1.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481    1.3550   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1159    1.1323   -1.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5824    0.9283   -0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9259    0.7878    0.7842 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6214    1.9528    1.2274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6829    0.4791    1.6427 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2781   -1.0056    1.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2163    1.0451   -2.6467 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3468   -0.4671   -2.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9195    1.6386   -3.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5760    1.7334   -5.0002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6821    2.3421   -5.6824 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815    2.5840   -5.2356 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9655    2.5458   -6.6553 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9501    3.7227   -7.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7807    4.8345   -6.8453 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1802    3.4836   -8.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9902    4.6167   -9.4589 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2537    4.2578  -10.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1634    5.7977   -9.5028 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3032    5.0068   -8.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    3.9020   -8.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1146    2.7017   -8.6867 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5570    4.3751   -8.4113 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9249    2.0817   -4.4388 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5517    0.8348   -5.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076    3.1954   -4.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5215    1.8806   -2.9302 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6616    1.3899   -2.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038    1.5648   -0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3359   -2.4201    7.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0032   -3.7173    6.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1572   -4.1006    8.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2958   -3.3958    9.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4428   -1.7096    9.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8784   -2.5528    9.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840   -5.0266    8.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -2.6953    5.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0104   -3.1778    6.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2575   -0.7568    6.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9644   -0.3359    7.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4595    0.2648    5.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9679    1.1193    5.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0178   -1.3027    4.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0274   -1.1060    2.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5464   -1.1957    4.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6262    0.4478    3.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555    1.6630    3.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1031   -0.0692    4.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198    1.6559    4.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1054    0.2677    2.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2367    1.9586    2.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2423    3.2530    2.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0076    3.6289    1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6346    3.3575    0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9230    0.0025   -1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1820    1.7449   -1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6580   -0.0226    0.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9860    1.7423    2.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5580   -1.3455    1.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1123   -1.6846    1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075   -1.1757    0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1363   -0.9441   -2.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5817   -1.0002   -2.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5425   -0.6813   -3.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8390    1.0464   -3.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1843    2.6422   -3.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4560    0.7420   -5.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4675    1.7912   -5.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464    3.6099   -4.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1872    3.4052   -9.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6826    2.5202   -8.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8552    3.3495  -11.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7700    5.0758  -11.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3101    4.1054  -11.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919    6.0038   -8.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7635    5.8344   -9.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1112    5.3956   -7.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1163    3.5740   -8.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8161    0.0702   -5.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0419    1.0952   -6.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3207    0.3803   -4.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2303    3.4528   -5.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6786    4.1130   -4.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9554    2.8862   -4.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2895    2.9021   -2.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937    0.3380   -2.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5903    1.9388   -2.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5829    2.5823   -0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9344    0.8795    0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 44  1  0
 37 38  1  0
 18 19  1  0
 12  9  1  0
 17 15  1  0
  9  8  1  0
 20 19  1  0
  9 10  1  0
 20 22  1  0
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  7  5  1  0
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  2  1  1  0
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 15 14  1  0
 27 28  1  0
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 43101  1  0
 11 63  1  0
M  END

View in JSmol

Synonyms

Value	Source
(3S)-5-{[(2S,4R,5R,7R,11S,14R,15R,16S)-4,16-dihydroxy-2,6,6,11,15-pentamethyl-14-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-5-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoate	Generator

Chemical Formula

C₃₆H₆₀O₁₀

Average Mass

652.8660 Da

Monoisotopic Mass

652.41865 Da

IUPAC Name

(3S)-5-{[(2S,4R,5R,7R,11S,14R,15R,16S)-4,16-dihydroxy-2,6,6,11,15-pentamethyl-14-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C(=O)O[C@@]1([H])[C@]([H])(O[H])C([H])([H])[C@@]2(C3=C(C([H])([H])C([H])([H])[C@@]2([H])C1(C([H])([H])[H])C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])O[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])[C@@]([H])(O[H])C3([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C36H60O10/c1-31(2)25-11-10-22-23(34(25,6)16-24(38)30(31)46-29(43)18-33(5,45)17-28(41)42)15-27(40)36(8)21(13-14-35(22,36)7)20(19-37)9-12-26(39)32(3,4)44/h20-21,24-27,30,37-40,44-45H,9-19H2,1-8H3,(H,41,42)/t20-,21+,24+,25-,26+,27-,30-,33-,34+,35-,36-/m0/s1

InChI Key

MMDIZKAAMZRKRJ-KKGPIOPUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Hypholoma fasciculare	JEOL database	Kim, K. H., et al, J. Nat. Prod. 76, 845 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Pentahydroxy bile acid, alcohol, or derivatives
25-hydroxysteroid
24-hydroxysteroid
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
21-hydroxysteroid
Steroid ester
12-hydroxysteroid
2-hydroxysteroid
14-alpha-methylsteroid
Hydroxysteroid
Steroid
Fatty alcohol
Fatty acyl
Dicarboxylic acid or derivatives
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Carboxylic acid
Hydrocarbon derivative
Primary alcohol
Carbonyl group
Organooxygen compound
Alcohol
Organic oxygen compound
Organic oxide
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

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	2.68	ALOGPS
logP	1.82	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.17	ChemAxon
pKa (Strongest Basic)	-0.27	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	184.98 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	172.27 m³·mol⁻¹	ChemAxon
Polarizability	73.43 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30809799

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71712371

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kim, K. H., et al. (2013). Kim, K. H., et al, J. Nat. Prod. 76, 845 (2013). J. Nat. Prod..

Showing NP-Card for fasciculol K (NP0043364)

MOL for NP0043364 (fasciculol K)

3D MOL for NP0043364 (fasciculol K)

3D SDF for NP0043364 (fasciculol K)

3D-SDF for NP0043364 (fasciculol K)

PDB for NP0043364 (fasciculol K)

3D PDB for NP0043364 (fasciculol K)

SMILES for NP0043364 (fasciculol K)

INCHI for NP0043364 (fasciculol K)

Structure for NP0043364 (fasciculol K)

3D Structure for NP0043364 (fasciculol K)