NP-MRD: Showing NP-Card for urmiensolide (NP0043709)

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Record Information

Version

2.0

Created at

2021-06-21 01:02:35 UTC

Updated at

2021-06-30 00:19:33 UTC

NP-MRD ID

NP0043709

Secondary Accession Numbers

None

Natural Product Identification

Common Name

urmiensolide

Provided By

JEOL Database JEOL Logo

Description

Urmiensolide belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton. urmiensolide is found in Salvia urmiensis. urmiensolide was first documented in 2013 (PMID: 24007549). Based on a literature review very few articles have been published on Urmiensolide (PMID: 26254275).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212103023D          

 81 85  0  0  0  0            999 V2000
   -4.4459   -1.8888   -0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9318   -3.2225   -0.3435 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3696   -3.3291   -0.2751 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6026   -1.9956   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2543   -1.3261   -1.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5714    0.0044   -1.3126 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3421    0.7519   -2.2417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4702    0.7345    0.0547 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3089    2.1498    0.0394 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6944    2.0489   -0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5668    3.2032   -0.7545 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2887    3.1054   -2.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4418    4.6603   -0.3056 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.5805    5.8610    0.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
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M  END

     RDKit          3D

 81 85  0  0  0  0  0  0  0  0999 V2000
   -4.4459   -1.8888   -0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9318   -3.2225   -0.3435 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.2398   -2.9966    1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6463   -3.5818    2.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2729   -4.6146    2.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7609   -5.6653   -0.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2013   -4.3751    0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279   -5.8274    0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3010   -6.4331   -1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7926   -5.5867   -1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5954   -4.0440   -2.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4417   -5.4597   -1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0602   -4.9698    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6384   -3.7788   -0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
 20 21  1  0
 28  3  1  0
 21 22  1  0
  3  2  1  0
  8 22  1  0
 28 30  1  0
 16 19  1  0
  2 34  1  0
  9 11  1  0
 30 31  1  0
  9 19  1  0
 34 33  1  0
 31 33  1  0
 14 15  2  0
  8  6  1  0
 16 17  1  1
 22 24  1  0
 31 32  2  0
  4  5  2  0
 11 12  1  0
  5  6  1  0
  9 10  1  6
  4 24  1  0
 22 23  1  6
 13 14  1  0
  2  1  1  0
 13 11  1  0
  3 40  1  6
 14 16  1  0
 28 29  1  6
  9  8  1  0
  6  7  1  0
  4  3  1  0
 19 58  1  1
 24 26  1  0
 16 18  1  0
 26 27  1  0
 34 35  1  0
 27 28  1  0
 24 25  1  1
 13 50  1  0
 13 51  1  0
 11 48  1  6
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
  8 44  1  1
  5 41  1  0
  6 42  1  6
 26 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
  2 39  1  1
 34 78  1  6
 33 76  1  0
 33 77  1  0
 17 52  1  0
 17 53  1  0
 17 54  1  0
 12 49  1  0
 10 45  1  0
 10 46  1  0
 10 47  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
  7 43  1  0
 18 55  1  0
 18 56  1  0
 18 57  1  0
 35 79  1  0
 35 80  1  0
 35 81  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
M  END


  Mrv1652306212103023D          

 81 85  0  0  0  0            999 V2000
   -4.4459   -1.8888   -0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9318   -3.2225   -0.3435 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3696   -3.3291   -0.2751 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6026   -1.9956   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2543   -1.3261   -1.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5714    0.0044   -1.3126 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3421    0.7519   -2.2417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4702    0.7345    0.0547 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3089    2.1498    0.0394 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6944    2.0489   -0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5668    3.2032   -0.7545 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2887    3.1054   -2.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4418    4.6603   -0.3056 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8537    4.9325    0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5805    5.8610    0.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1512    4.0831    1.6499 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5626    4.8485    2.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6769    4.0066    1.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4397    2.6877    1.5130 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0168    1.6324    2.4685 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1100    0.4114    2.5312 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0635   -0.3121    1.1719 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2984   -0.9876    0.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2300   -1.4585    1.2752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5225   -0.8916    1.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7463   -2.6387    2.1625 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6785   -3.8404    2.1413 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8939   -4.4344    0.7327 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5934   -5.1011    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8528   -5.5013    1.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5305   -6.2588    0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9860   -7.3512    0.4596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7494   -5.6857   -1.2266 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5542   -4.3807   -1.1970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0047   -4.6615   -0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1011   -1.7427   -1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5396   -1.8567   -0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -1.0298   -0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3215   -3.2947    0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0716   -3.6848   -1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077   -1.7425   -2.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4140   -0.1698   -1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7940    1.5246   -2.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4958    1.0374    0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536    1.5954   -0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6630    1.4810   -1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0820    3.0349   -0.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6285    2.9475   -0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8082    3.7933   -2.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2475    4.9075    0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5279    5.3513   -1.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5221    4.9746    2.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7602    4.3290    3.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9922    5.8545    2.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1143    5.0092    1.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9386    3.4753    2.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1888    3.5176    1.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5994    2.8464    1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0323    1.3395    2.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0854    2.0456    3.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5038   -0.2800    3.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8547    0.7606    2.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110   -1.7211    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7213   -1.5063    1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612   -0.2779    0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3774   -0.6796    2.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8725    0.0264    1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3568   -1.5966    1.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6343   -2.3065    3.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2398   -2.9966    1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6463   -3.5818    2.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2729   -4.6146    2.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7609   -5.6653   -0.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2013   -4.3751    0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279   -5.8274    0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3010   -6.4331   -1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7926   -5.5867   -1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5954   -4.0440   -2.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4417   -5.4597   -1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0602   -4.9698    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6384   -3.7788   -0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 28  3  1  0  0  0  0
 21 22  1  0  0  0  0
  3  2  1  0  0  0  0
  8 22  1  0  0  0  0
 28 30  1  0  0  0  0
 16 19  1  0  0  0  0
  2 34  1  0  0  0  0
  9 11  1  0  0  0  0
 30 31  1  0  0  0  0
  9 19  1  0  0  0  0
 34 33  1  0  0  0  0
 31 33  1  0  0  0  0
 14 15  2  0  0  0  0
  8  6  1  0  0  0  0
 16 17  1  1  0  0  0
 22 24  1  0  0  0  0
 31 32  2  0  0  0  0
  4  5  2  0  0  0  0
 11 12  1  0  0  0  0
  5  6  1  0  0  0  0
  9 10  1  6  0  0  0
  4 24  1  0  0  0  0
 22 23  1  6  0  0  0
 13 14  1  0  0  0  0
  2  1  1  0  0  0  0
 13 11  1  0  0  0  0
  3 40  1  6  0  0  0
 14 16  1  0  0  0  0
 28 29  1  6  0  0  0
  9  8  1  0  0  0  0
  6  7  1  0  0  0  0
  4  3  1  0  0  0  0
 19 58  1  1  0  0  0
 24 26  1  0  0  0  0
 16 18  1  0  0  0  0
 26 27  1  0  0  0  0
 34 35  1  0  0  0  0
 27 28  1  0  0  0  0
 24 25  1  1  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 11 48  1  6  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
  8 44  1  1  0  0  0
  5 41  1  0  0  0  0
  6 42  1  6  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
  2 39  1  1  0  0  0
 34 78  1  6  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 12 49  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
  7 43  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 35 79  1  0  0  0  0
 35 80  1  0  0  0  0
 35 81  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043709

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])=C2[C@]3([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)O[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])C(C(=O)C([H])([H])[C@@]([H])(O[H])[C@]3(C([H])([H])[H])[C@@]12[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O5/c1-16-13-23(34)35-29(7)12-11-27(5)18(24(29)17(16)2)14-19(31)25-28(27,6)10-9-20-26(3,4)21(32)15-22(33)30(20,25)8/h14,16-17,19-20,22,24-25,31,33H,9-13,15H2,1-8H3/t16-,17+,19-,20+,22-,24+,25+,27-,28-,29-,30-/m1/s1

> <INCHI_KEY>
OAVLMEJTYZUXOV-NGGNIDBSSA-N

> <FORMULA>
C30H46O5

> <MOLECULAR_WEIGHT>
486.693

> <EXACT_MASS>
486.334524581

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
55.77103320582462

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5R,9R,10S,11S,12R,15S,16S,17R,21R)-9,12-dihydroxy-1,2,6,6,10,16,17,21-octamethyl-20-oxapentacyclo[12.9.0.0^{2,11}.0^{5,10}.0^{15,21}]tricos-13-ene-7,19-dione

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
4.363149154666665

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.813557341415859

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.204951429612592

> <JCHEM_PKA_STRONGEST_BASIC>
-3.005601175300173

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
135.7419

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5R,9R,10S,11S,12R,15S,16S,17R,21R)-9,12-dihydroxy-1,2,6,6,10,16,17,21-octamethyl-20-oxapentacyclo[12.9.0.0^{2,11}.0^{5,10}.0^{15,21}]tricos-13-ene-7,19-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 85  0  0  0  0  0  0  0  0999 V2000
   -4.4459   -1.8888   -0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9318   -3.2225   -0.3435 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3696   -3.3291   -0.2751 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6026   -1.9956   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2543   -1.3261   -1.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5714    0.0044   -1.3126 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3421    0.7519   -2.2417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4702    0.7345    0.0547 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3089    2.1498    0.0394 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6944    2.0489   -0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5668    3.2032   -0.7545 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2887    3.1054   -2.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4418    4.6603   -0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8537    4.9325    0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5805    5.8610    0.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1512    4.0831    1.6499 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5626    4.8485    2.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6769    4.0066    1.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4397    2.6877    1.5130 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0168    1.6324    2.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0635   -0.3121    1.1719 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.7463   -2.6387    2.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6785   -3.8404    2.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8939   -4.4344    0.7327 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5934   -5.1011    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8528   -5.5013    1.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5305   -6.2588    0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9860   -7.3512    0.4596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7494   -5.6857   -1.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5542   -4.3807   -1.1970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0047   -4.6615   -0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1011   -1.7427   -1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5396   -1.8567   -0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -1.0298   -0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3215   -3.2947    0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0716   -3.6848   -1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077   -1.7425   -2.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4140   -0.1698   -1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7940    1.5246   -2.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4958    1.0374    0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536    1.5954   -0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6630    1.4810   -1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0820    3.0349   -0.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6285    2.9475   -0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8082    3.7933   -2.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2475    4.9075    0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5279    5.3513   -1.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5221    4.9746    2.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7602    4.3290    3.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9922    5.8545    2.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1143    5.0092    1.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9386    3.4753    2.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1888    3.5176    1.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5994    2.8464    1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0323    1.3395    2.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0854    2.0456    3.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5038   -0.2800    3.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8547    0.7606    2.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110   -1.7211    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7213   -1.5063    1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612   -0.2779    0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3774   -0.6796    2.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8725    0.0264    1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3568   -1.5966    1.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6343   -2.3065    3.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2398   -2.9966    1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6463   -3.5818    2.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2729   -4.6146    2.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7609   -5.6653   -0.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2013   -4.3751    0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279   -5.8274    0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3010   -6.4331   -1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7926   -5.5867   -1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5954   -4.0440   -2.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4417   -5.4597   -1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0602   -4.9698    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6384   -3.7788   -0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
 20 21  1  0
 28  3  1  0
 21 22  1  0
  3  2  1  0
  8 22  1  0
 28 30  1  0
 16 19  1  0
  2 34  1  0
  9 11  1  0
 30 31  1  0
  9 19  1  0
 34 33  1  0
 31 33  1  0
 14 15  2  0
  8  6  1  0
 16 17  1  1
 22 24  1  0
 31 32  2  0
  4  5  2  0
 11 12  1  0
  5  6  1  0
  9 10  1  6
  4 24  1  0
 22 23  1  6
 13 14  1  0
  2  1  1  0
 13 11  1  0
  3 40  1  6
 14 16  1  0
 28 29  1  6
  9  8  1  0
  6  7  1  0
  4  3  1  0
 19 58  1  1
 24 26  1  0
 16 18  1  0
 26 27  1  0
 34 35  1  0
 27 28  1  0
 24 25  1  1
 13 50  1  0
 13 51  1  0
 11 48  1  6
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
  8 44  1  1
  5 41  1  0
  6 42  1  6
 26 69  1  0
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 27 71  1  0
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  2 39  1  1
 34 78  1  6
 33 76  1  0
 33 77  1  0
 17 52  1  0
 17 53  1  0
 17 54  1  0
 12 49  1  0
 10 45  1  0
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 23 64  1  0
 23 65  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
  7 43  1  0
 18 55  1  0
 18 56  1  0
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 35 79  1  0
 35 80  1  0
 35 81  1  0
 25 66  1  0
 25 67  1  0
 25 68  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      -4.446  -1.889  -0.922  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.932  -3.223  -0.344  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.370  -3.329  -0.275  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.603  -1.996  -0.118  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.254  -1.326  -1.237  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.571   0.004  -1.313  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.342   0.752  -2.242  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.470   0.735   0.055  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.309   2.150   0.039  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.694   2.049  -0.649  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.567   3.203  -0.755  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.289   3.105  -2.159  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.442   4.660  -0.306  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.854   4.933   0.411  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.581   5.861   0.056  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.151   4.083   1.650  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.563   4.848   2.856  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.677   4.007   1.857  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.440   2.688   1.513  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.017   1.632   2.469  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.110   0.411   2.531  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.064  -0.312   1.172  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.298  -0.988   0.823  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.230  -1.458   1.275  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.523  -0.892   1.931  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.746  -2.639   2.163  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.679  -3.840   2.141  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.894  -4.434   0.733  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.593  -5.101   0.245  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.853  -5.501   1.016  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.531  -6.259   0.136  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.986  -7.351   0.460  0.00  0.00           O+0
HETATM   33  C   UNK     0      -3.749  -5.686  -1.227  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.554  -4.381  -1.197  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.005  -4.662  -0.770  0.00  0.00           C+0
HETATM   36  H   UNK     0      -4.101  -1.743  -1.952  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.540  -1.857  -0.935  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.125  -1.030  -0.330  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.322  -3.295   0.680  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.072  -3.685  -1.272  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.508  -1.742  -2.212  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.414  -0.170  -1.754  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.794   1.525  -2.492  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.496   1.037   0.303  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.454   1.595  -0.013  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.663   1.481  -1.582  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.082   3.035  -0.926  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.629   2.947  -0.650  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.808   3.793  -2.618  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.248   4.907   0.396  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.528   5.351  -1.151  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.522   4.975   2.763  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.760   4.329   3.799  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.992   5.854   2.934  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.114   5.009   1.942  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.939   3.475   2.778  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.189   3.518   1.026  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.599   2.846   1.846  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.032   1.339   2.186  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.085   2.046   3.482  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.504  -0.280   3.286  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.855   0.761   2.912  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.211  -1.721   0.016  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.721  -1.506   1.691  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.061  -0.278   0.516  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.377  -0.680   2.995  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.873   0.026   1.452  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.357  -1.597   1.888  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.634  -2.307   3.202  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.240  -2.997   1.857  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.646  -3.582   2.589  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.273  -4.615   2.808  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.761  -5.665  -0.679  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.201  -4.375   0.050  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.228  -5.827   0.980  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.301  -6.433  -1.813  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.793  -5.587  -1.745  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.595  -4.044  -2.243  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.442  -5.460  -1.380  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.060  -4.970   0.279  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.638  -3.779  -0.894  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    3   34    1   39                                             
CONECT    3   28    2   40    4                                             
CONECT    4    5   24    3                                                  
CONECT    5    4    6   41                                                  
CONECT    6    8    5    7   42                                             
CONECT    7    6   43                                                       
CONECT    8   22    6    9   44                                             
CONECT    9   11   19   10    8                                             
CONECT   10    9   45   46   47                                             
CONECT   11    9   12   13   48                                             
CONECT   12   11   49                                                       
CONECT   13   14   11   50   51                                             
CONECT   14   15   13   16                                                  
CONECT   15   14                                                            
CONECT   16   19   17   14   18                                             
CONECT   17   16   52   53   54                                             
CONECT   18   16   55   56   57                                             
CONECT   19   20   16    9   58                                             
CONECT   20   19   21   59   60                                             
CONECT   21   20   22   61   62                                             
CONECT   22   21    8   24   23                                             
CONECT   23   22   63   64   65                                             
CONECT   24   22    4   26   25                                             
CONECT   25   24   66   67   68                                             
CONECT   26   24   27   69   70                                             
CONECT   27   26   28   71   72                                             
CONECT   28    3   30   29   27                                             
CONECT   29   28   73   74   75                                             
CONECT   30   28   31                                                       
CONECT   31   30   33   32                                                  
CONECT   32   31                                                            
CONECT   33   34   31   76   77                                             
CONECT   34    2   33   35   78                                             
CONECT   35   34   79   80   81                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    2                                                            
CONECT   40    3                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    7                                                            
CONECT   44    8                                                            
CONECT   45   10                                                            
CONECT   46   10                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   17                                                            
CONECT   53   17                                                            
CONECT   54   17                                                            
CONECT   55   18                                                            
CONECT   56   18                                                            
CONECT   57   18                                                            
CONECT   58   19                                                            
CONECT   59   20                                                            
CONECT   60   20                                                            
CONECT   61   21                                                            
CONECT   62   21                                                            
CONECT   63   23                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   25                                                            
CONECT   67   25                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   27                                                            
CONECT   73   29                                                            
CONECT   74   29                                                            
CONECT   75   29                                                            
CONECT   76   33                                                            
CONECT   77   33                                                            
CONECT   78   34                                                            
CONECT   79   35                                                            
CONECT   80   35                                                            
CONECT   81   35                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  170    0
END

RDKit          3D

81 85  0  0  0  0  0  0  0  0999 V2000
   -4.4459   -1.8888   -0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9318   -3.2225   -0.3435 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3696   -3.3291   -0.2751 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6026   -1.9956   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2543   -1.3261   -1.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5714    0.0044   -1.3126 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3421    0.7519   -2.2417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4702    0.7345    0.0547 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3089    2.1498    0.0394 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6944    2.0489   -0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5668    3.2032   -0.7545 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2887    3.1054   -2.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4418    4.6603   -0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8537    4.9325    0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5805    5.8610    0.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1512    4.0831    1.6499 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5626    4.8485    2.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6769    4.0066    1.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4397    2.6877    1.5130 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0168    1.6324    2.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1100    0.4114    2.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0635   -0.3121    1.1719 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2984   -0.9876    0.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2300   -1.4585    1.2752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5225   -0.8916    1.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7463   -2.6387    2.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6785   -3.8404    2.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8939   -4.4344    0.7327 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5934   -5.1011    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8528   -5.5013    1.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5305   -6.2588    0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9860   -7.3512    0.4596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7494   -5.6857   -1.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5542   -4.3807   -1.1970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0047   -4.6615   -0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1011   -1.7427   -1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5396   -1.8567   -0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -1.0298   -0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3215   -3.2947    0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0716   -3.6848   -1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077   -1.7425   -2.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4140   -0.1698   -1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7940    1.5246   -2.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4958    1.0374    0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536    1.5954   -0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6630    1.4810   -1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0820    3.0349   -0.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6285    2.9475   -0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8082    3.7933   -2.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2475    4.9075    0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5279    5.3513   -1.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5221    4.9746    2.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7602    4.3290    3.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9922    5.8545    2.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1143    5.0092    1.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9386    3.4753    2.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1888    3.5176    1.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5994    2.8464    1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0323    1.3395    2.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0854    2.0456    3.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5038   -0.2800    3.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8547    0.7606    2.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110   -1.7211    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7213   -1.5063    1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612   -0.2779    0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3774   -0.6796    2.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8725    0.0264    1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3568   -1.5966    1.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6343   -2.3065    3.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2398   -2.9966    1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6463   -3.5818    2.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2729   -4.6146    2.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7609   -5.6653   -0.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2013   -4.3751    0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279   -5.8274    0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3010   -6.4331   -1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7926   -5.5867   -1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5954   -4.0440   -2.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4417   -5.4597   -1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0602   -4.9698    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6384   -3.7788   -0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
 20 21  1  0
 28  3  1  0
 21 22  1  0
  3  2  1  0
  8 22  1  0
 28 30  1  0
 16 19  1  0
  2 34  1  0
  9 11  1  0
 30 31  1  0
  9 19  1  0
 34 33  1  0
 31 33  1  0
 14 15  2  0
  8  6  1  0
 16 17  1  1
 22 24  1  0
 31 32  2  0
  4  5  2  0
 11 12  1  0
  5  6  1  0
  9 10  1  6
  4 24  1  0
 22 23  1  6
 13 14  1  0
  2  1  1  0
 13 11  1  0
  3 40  1  6
 14 16  1  0
 28 29  1  6
  9  8  1  0
  6  7  1  0
  4  3  1  0
 19 58  1  1
 24 26  1  0
 16 18  1  0
 26 27  1  0
 34 35  1  0
 27 28  1  0
 24 25  1  1
 13 50  1  0
 13 51  1  0
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 21 62  1  0
  8 44  1  1
  5 41  1  0
  6 42  1  6
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 27 72  1  0
  2 39  1  1
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 33 76  1  0
 33 77  1  0
 17 52  1  0
 17 53  1  0
 17 54  1  0
 12 49  1  0
 10 45  1  0
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 10 47  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
  7 43  1  0
 18 55  1  0
 18 56  1  0
 18 57  1  0
 35 79  1  0
 35 80  1  0
 35 81  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₆O₅

Average Mass

486.6930 Da

Monoisotopic Mass

486.33452 Da

IUPAC Name

(1S,2R,5R,9R,10S,11S,12R,15S,16S,17R,21R)-9,12-dihydroxy-1,2,6,6,10,16,17,21-octamethyl-20-oxapentacyclo[12.9.0.0^{2,11}.0^{5,10}.0^{15,21}]tricos-13-ene-7,19-dione

Traditional Name

(1S,2R,5R,9R,10S,11S,12R,15S,16S,17R,21R)-9,12-dihydroxy-1,2,6,6,10,16,17,21-octamethyl-20-oxapentacyclo[12.9.0.0^{2,11}.0^{5,10}.0^{15,21}]tricos-13-ene-7,19-dione

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])=C2[C@]3([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)O[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])C(C(=O)C([H])([H])[C@@]([H])(O[H])[C@]3(C([H])([H])[H])[C@@]12[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H46O5/c1-16-13-23(34)35-29(7)12-11-27(5)18(24(29)17(16)2)14-19(31)25-28(27,6)10-9-20-26(3,4)21(32)15-22(33)30(20,25)8/h14,16-17,19-20,22,24-25,31,33H,9-13,15H2,1-8H3/t16-,17+,19-,20+,22-,24+,25+,27-,28-,29-,30-/m1/s1

InChI Key

OAVLMEJTYZUXOV-NGGNIDBSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃ + CD₃OD (H) / C₅D₅N (C), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃ + CD₃OD (H) / C₅D₅N (C), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Chloroform-d, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Chloroform-d, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Chloroform-d, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Chloroform-d, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Chloroform-d, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Chloroform-d, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Chloroform-d, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Chloroform-d, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Chloroform-d, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Chloroform-d, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃ + CD₃OD (H) / C₅D₅N (C), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃ + CD₃OD (H) / C₅D₅N (C), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃ + CD₃OD (H) / C₅D₅N (C), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃ + CD₃OD (H) / C₅D₅N (C), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃ + CD₃OD (H) / C₅D₅N (C), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃ + CD₃OD (H) / C₅D₅N (C), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃ + CD₃OD (H) / C₅D₅N (C), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃ + CD₃OD (H) / C₅D₅N (C), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃ + CD₃OD (H) / C₅D₅N (C), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃ + CD₃OD (H) / C₅D₅N (C), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃ + CD₃OD (H) / C₅D₅N (C), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃ + CD₃OD (H) / C₅D₅N (C), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃ + CD₃OD (H) / C₅D₅N (C), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃ + CD₃OD (H) / C₅D₅N (C), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃ + CD₃OD (H) / C₅D₅N (C), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃ + CD₃OD (H) / C₅D₅N (C), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃ + CD₃OD (H) / C₅D₅N (C), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃ + CD₃OD (H) / C₅D₅N (C), 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
Salvia urmiensis	JEOL database	Farimani, M. M., et al, J. Nat. Prod. 76, 1806 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Steroid lactones

Alternative Parents

Substituents

Steroid lactone
6-hydroxysteroid
Hydroxysteroid
Caprolactone
Oxepane
Cyclic alcohol
Carboxylic acid ester
Ketone
Lactone
Secondary alcohol
Cyclic ketone
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	4.17	ALOGPS
logP	4.36	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	14.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	135.74 m³·mol⁻¹	ChemAxon
Polarizability	55.77 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

30820981

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73349180

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Farimani MM, Bahadori MB, Koulaei SA, Salehi P, Ebrahimi SN, Khavasi HR, Hamburger M: New ursane triterpenoids from Salvia urmiensis Bunge: Absolute configuration and anti-proliferative activity. Fitoterapia. 2015 Oct;106:1-6. doi: 10.1016/j.fitote.2015.07.017. Epub 2015 Aug 4. [PubMed:26254275 ]
Moridi Farimani M, Nejad Ebrahimi S, Salehi P, Bahadori MB, Sonboli A, Khavasi HR, Zimmermann S, Kaiser M, Hamburger M: Antitrypanosomal triterpenoid with an epsilon-lactone E-ring from Salvia urmiensis. J Nat Prod. 2013 Sep 27;76(9):1806-9. doi: 10.1021/np400337a. Epub 2013 Sep 5. [PubMed:24007549 ]
Farimani, M. M., et al. (2013). Farimani, M. M., et al, J. Nat. Prod. 76, 1806 (2013). J. Nat. Prod..

Showing NP-Card for urmiensolide (NP0043709)

MOL for NP0043709 (urmiensolide)

3D MOL for NP0043709 (urmiensolide)

3D SDF for NP0043709 (urmiensolide)

3D-SDF for NP0043709 (urmiensolide)

PDB for NP0043709 (urmiensolide)

3D PDB for NP0043709 (urmiensolide)

SMILES for NP0043709 (urmiensolide)

INCHI for NP0043709 (urmiensolide)

Structure for NP0043709 (urmiensolide)

3D Structure for NP0043709 (urmiensolide)