NP-MRD: Showing NP-Card for halicloic acid B aldehyde (NP0036922)

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Record Information

Version

2.0

Created at

2021-06-20 19:58:15 UTC

Updated at

2021-06-30 00:08:50 UTC

NP-MRD ID

NP0036922

Secondary Accession Numbers

None

Natural Product Identification

Common Name

halicloic acid B aldehyde

Provided By

JEOL Database JEOL Logo

Description

CHEMBL2087617 belongs to the class of organic compounds known as steroids and steroid derivatives. Steroids and steroid derivatives are compounds based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred. halicloic acid B aldehyde is found in Haliclona sp. halicloic acid B aldehyde was first documented in 2012 (Williams, D. E., et al.). Based on a literature review very few articles have been published on CHEMBL2087617.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121583D          

 94 99  0  0  0  0            999 V2000
    3.0859    0.1107    3.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1321    0.8926    4.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7603    0.3925    6.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8049    1.0508    6.9615 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1140    2.2851    6.3857 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0518    3.1101    5.4878 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1674    3.7438    6.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5802    2.2364    4.2868 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6747    3.0214    3.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4305    1.8684    3.2792 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3612    3.0518    2.6920 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4363    2.7118    1.5851 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0201    4.0912    1.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5493    1.8062    2.1986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2693    2.4819    3.2276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5687    1.3110    1.1762 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9137    0.5778    0.0078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8145    1.3992   -0.7290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5225    2.5007   -1.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826    0.4347   -1.6754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8061   -0.4135   -2.6793 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9649   -1.5047   -3.3810 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2810   -0.9358   -4.0811 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1195   -0.2060   -5.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4208   -1.8799   -4.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4133   -3.1517   -5.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1779   -3.8553   -5.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1722   -5.0431   -5.7438 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391   -3.7855   -5.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8557   -3.1446   -5.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8669   -1.8656   -4.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0769   -1.2866   -4.2727 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6642   -1.2437   -4.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4597    0.1160   -3.5796 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0547   -0.0998   -3.0073 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2856    1.0868   -2.3525 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0239    2.1919   -3.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1669    1.7116   -1.2398 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4100    2.6404   -0.2821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8048    1.9401    0.3614 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0332    0.6461    3.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3194   -0.8711    4.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6581   -0.0646    2.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1701   -0.5571    6.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0432    0.3261    7.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3597    1.3286    7.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2718    2.9020    7.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    1.9737    5.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4754    3.9554    5.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8972    3.0079    6.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7075    4.5096    5.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7438    4.2417    7.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6062    3.0825    4.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3543    4.0461    3.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9182    2.5493    2.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8775    1.3018    2.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2686    1.1801    3.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3382    3.7921    2.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8743    3.5638    3.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3037    4.6707    2.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2901    4.6939    0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9222    4.0202    0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1005    0.9154    2.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6957    2.5255    4.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2700    0.6292    1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1974    2.1370    0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4782   -0.3538    0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7054    0.2844   -0.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8912    3.3719   -1.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8618    2.1296   -2.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4295    2.8703   -1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5790   -0.3223   -0.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2829    0.2222   -3.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6190   -0.9308   -2.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6201   -2.0213   -4.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6666   -2.2545   -2.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9983    0.4288   -5.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6903    0.4138   -5.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810   -0.9249   -6.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7479   -3.2692   -5.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555   -4.7810   -5.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7930   -3.6468   -5.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9423   -0.3799   -3.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5132    0.8968   -4.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1853    0.3127   -2.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2290   -0.7960   -2.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1321    3.1778   -2.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7865    2.3053   -4.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9460    2.0107   -3.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6221    0.9125   -0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0021    2.2677   -1.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1113    3.5593   -0.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1285    2.9466    0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3927    1.0237    0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 25  2  0  0  0  0
 16 14  1  0  0  0  0
 14 12  1  0  0  0  0
 20 21  1  0  0  0  0
 12 11  1  1  0  0  0
 36 35  1  0  0  0  0
 14 15  1  0  0  0  0
 23 22  1  0  0  0  0
 11 10  1  0  0  0  0
  8 10  1  6  0  0  0
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 22 21  1  0  0  0  0
 23 35  1  0  0  0  0
 16 17  1  0  0  0  0
 12 40  1  0  0  0  0
 18 20  1  0  0  0  0
 35 34  1  0  0  0  0
  8  2  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
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 34 33  1  0  0  0  0
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 27 28  2  0  0  0  0
 40 39  1  0  0  0  0
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  6 49  1  6  0  0  0
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M  END

     RDKit          3D

 94 99  0  0  0  0  0  0  0  0999 V2000
    3.0859    0.1107    3.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1321    0.8926    4.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7603    0.3925    6.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8049    1.0508    6.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1140    2.2851    6.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0518    3.1101    5.4878 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1674    3.7438    6.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5802    2.2364    4.2868 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6747    3.0214    3.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4305    1.8684    3.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612    3.0518    2.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4363    2.7118    1.5851 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0201    4.0912    1.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5493    1.8062    2.1986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2693    2.4819    3.2276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5687    1.3110    1.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9137    0.5778    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8145    1.3992   -0.7290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5225    2.5007   -1.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826    0.4347   -1.6754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8061   -0.4135   -2.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9649   -1.5047   -3.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2810   -0.9358   -4.0811 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1195   -0.2060   -5.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4208   -1.8799   -4.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4133   -3.1517   -5.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1779   -3.8553   -5.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1722   -5.0431   -5.7438 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0769   -1.2866   -4.2727 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4597    0.1160   -3.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2856    1.0868   -2.3525 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.8048    1.9401    0.3614 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0332    0.6461    3.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3194   -0.8711    4.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6581   -0.0646    2.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1701   -0.5571    6.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0432    0.3261    7.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3597    1.3286    7.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2718    2.9020    7.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    1.9737    5.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4754    3.9554    5.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8972    3.0079    6.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7075    4.5096    5.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202121583D          

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  9 53  1  0  0  0  0
  9 54  1  0  0  0  0
  9 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036922

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=C(C([H])=O)C([H])=C1[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@]4([H])[C@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@]5(C(=C([H])C([H])([H])C([H])([H])[C@@]5([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]34C([H])([H])[H])[C@]1([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H54O3/c1-23-9-8-10-24(2)33(23,3)19-20-36(6)29-13-16-35(5)28(34(29,4)18-15-31(36)40)14-17-37(7)30(35)21-26-27(39)12-11-25(22-38)32(26)37/h9,11-12,22,24,28-31,39-40H,8,10,13-21H2,1-7H3/t24-,28-,29-,30+,31+,33-,34-,35-,36+,37+/m1/s1

> <INCHI_KEY>
MZOXWCYLTZVAKF-QBBIBYMZSA-N

> <FORMULA>
C37H54O3

> <MOLECULAR_WEIGHT>
546.836

> <EXACT_MASS>
546.407295599

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
66.03326501792964

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,10S,13S,14R,17S,18S,19R)-5,17-dihydroxy-1,10,14,18-tetramethyl-18-{2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl}pentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicosa-4,6,8-triene-8-carbaldehyde

> <ALOGPS_LOGP>
7.92

> <JCHEM_LOGP>
8.603824764333334

> <ALOGPS_LOGS>
-6.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.834872845011894

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.635190657833165

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6840264579213761

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
165.7343

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,10S,13S,14R,17S,18S,19R)-5,17-dihydroxy-1,10,14,18-tetramethyl-18-{2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl}pentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicosa-4,6,8-triene-8-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 94 99  0  0  0  0  0  0  0  0999 V2000
    3.0859    0.1107    3.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1321    0.8926    4.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7603    0.3925    6.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8049    1.0508    6.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1140    2.2851    6.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0518    3.1101    5.4878 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1674    3.7438    6.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5802    2.2364    4.2868 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6747    3.0214    3.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4305    1.8684    3.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612    3.0518    2.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4363    2.7118    1.5851 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0201    4.0912    1.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5493    1.8062    2.1986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2693    2.4819    3.2276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5687    1.3110    1.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9137    0.5778    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8145    1.3992   -0.7290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5225    2.5007   -1.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826    0.4347   -1.6754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8061   -0.4135   -2.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9649   -1.5047   -3.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2810   -0.9358   -4.0811 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1195   -0.2060   -5.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4208   -1.8799   -4.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4133   -3.1517   -5.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1779   -3.8553   -5.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1722   -5.0431   -5.7438 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391   -3.7855   -5.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8557   -3.1446   -5.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8669   -1.8656   -4.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0769   -1.2866   -4.2727 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6642   -1.2437   -4.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4597    0.1160   -3.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0547   -0.0998   -3.0073 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2856    1.0868   -2.3525 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0239    2.1919   -3.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1669    1.7116   -1.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4100    2.6404   -0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8048    1.9401    0.3614 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0332    0.6461    3.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3194   -0.8711    4.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6581   -0.0646    2.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1701   -0.5571    6.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0432    0.3261    7.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3597    1.3286    7.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2718    2.9020    7.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    1.9737    5.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4754    3.9554    5.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8972    3.0079    6.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7075    4.5096    5.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7438    4.2417    7.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6062    3.0825    4.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3543    4.0461    3.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9182    2.5493    2.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8775    1.3018    2.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2686    1.1801    3.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3382    3.7921    2.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8743    3.5638    3.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3037    4.6707    2.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2901    4.6939    0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9222    4.0202    0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1005    0.9154    2.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6957    2.5255    4.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2700    0.6292    1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1974    2.1370    0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4782   -0.3538    0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7054    0.2844   -0.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8912    3.3719   -1.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8618    2.1296   -2.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4295    2.8703   -1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5790   -0.3223   -0.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2829    0.2222   -3.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6190   -0.9308   -2.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6201   -2.0213   -4.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6666   -2.2545   -2.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9983    0.4288   -5.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6903    0.4138   -5.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810   -0.9249   -6.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7479   -3.2692   -5.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555   -4.7810   -5.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7930   -3.6468   -5.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9423   -0.3799   -3.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5132    0.8968   -4.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1853    0.3127   -2.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2290   -0.7960   -2.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1321    3.1778   -2.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7865    2.3053   -4.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9460    2.0107   -3.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6221    0.9125   -0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0021    2.2677   -1.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1113    3.5593   -0.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1285    2.9466    0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3927    1.0237    0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 25  2  0
 16 14  1  0
 14 12  1  0
 20 21  1  0
 12 11  1  1
 36 35  1  0
 14 15  1  0
 23 22  1  0
 11 10  1  0
  8 10  1  6
  8  6  1  0
 22 21  1  0
 23 35  1  0
 16 17  1  0
 12 40  1  0
 18 20  1  0
 35 34  1  0
  8  2  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  2  0
 34 33  1  0
 26 27  1  0
 25 23  1  0
 27 28  2  0
 40 39  1  0
 31 32  1  0
 39 38  1  0
  6  7  1  0
 25 33  1  0
 12 13  1  0
 38 36  1  0
 18 19  1  6
 33 31  2  0
 36 37  1  6
 20 36  1  0
 23 24  1  6
 31 30  1  0
 20 72  1  1
 18 17  1  0
 40 94  1  1
 30 29  2  0
  2  1  1  0
 18 40  1  0
  8  9  1  0
 29 26  1  0
 27 80  1  0
 16 65  1  0
 16 66  1  0
 17 67  1  0
 17 68  1  0
 39 92  1  0
 39 93  1  0
 38 90  1  0
 38 91  1  0
 22 75  1  0
 22 76  1  0
 21 73  1  0
 21 74  1  0
 35 86  1  1
 34 84  1  0
 34 85  1  0
 30 82  1  0
 29 81  1  0
 14 63  1  1
 11 58  1  0
 11 59  1  0
 15 64  1  0
 10 56  1  0
 10 57  1  0
  6 49  1  6
  5 47  1  0
  5 48  1  0
  4 45  1  0
  4 46  1  0
  3 44  1  0
 32 83  1  0
  7 50  1  0
  7 51  1  0
  7 52  1  0
 13 60  1  0
 13 61  1  0
 13 62  1  0
 19 69  1  0
 19 70  1  0
 19 71  1  0
 37 87  1  0
 37 88  1  0
 37 89  1  0
 24 77  1  0
 24 78  1  0
 24 79  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  9 53  1  0
  9 54  1  0
  9 55  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       3.086   0.111   3.946  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.132   0.893   4.816  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.760   0.393   6.011  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.805   1.051   6.962  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.114   2.285   6.386  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.052   3.110   5.488  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.167   3.744   6.342  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.580   2.236   4.287  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.675   3.021   3.525  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.431   1.868   3.279  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.361   3.052   2.692  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.436   2.712   1.585  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.020   4.091   1.187  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.549   1.806   2.199  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.269   2.482   3.228  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.569   1.311   1.176  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.914   0.578   0.008  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.815   1.399  -0.729  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.523   2.501  -1.548  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.983   0.435  -1.675  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.806  -0.414  -2.679  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.965  -1.505  -3.381  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.281  -0.936  -4.081  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.120  -0.206  -5.380  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.421  -1.880  -4.465  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.413  -3.152  -5.040  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.178  -3.855  -5.440  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.172  -5.043  -5.744  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.639  -3.785  -5.304  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.856  -3.145  -5.035  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.867  -1.866  -4.494  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.077  -1.287  -4.273  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.664  -1.244  -4.199  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.460   0.116  -3.580  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.055  -0.100  -3.007  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.286   1.087  -2.353  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.024   2.192  -3.383  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.167   1.712  -1.240  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.410   2.640  -0.282  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.805   1.940   0.361  0.00  0.00           C+0
HETATM   41  H   UNK     0       4.033   0.646   3.831  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.319  -0.871   4.373  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.658  -0.065   2.955  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.170  -0.557   6.351  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.043   0.326   7.271  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.360   1.329   7.866  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.272   2.902   7.207  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.768   1.974   5.813  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.475   3.955   5.095  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.897   3.008   6.692  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.708   4.510   5.776  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.744   4.242   7.221  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.606   3.083   4.099  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.354   4.046   3.308  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.918   2.549   2.566  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.878   1.302   2.456  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.269   1.180   3.767  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.338   3.792   2.289  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.874   3.564   3.514  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.304   4.671   2.074  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.290   4.694   0.638  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.922   4.020   0.582  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.100   0.915   2.653  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.696   2.526   4.011  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.270   0.629   1.676  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.197   2.137   0.827  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.478  -0.354   0.393  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.705   0.284  -0.692  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.891   3.372  -1.725  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.862   2.130  -2.519  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.430   2.870  -1.065  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.579  -0.322  -0.981  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.283   0.222  -3.430  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.619  -0.931  -2.159  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.620  -2.021  -4.089  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.667  -2.255  -2.636  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.998   0.429  -5.261  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.690   0.414  -5.779  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.381  -0.925  -6.166  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.748  -3.269  -5.484  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.656  -4.781  -5.745  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.793  -3.647  -5.261  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.942  -0.380  -3.955  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.513   0.897  -4.342  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.185   0.313  -2.785  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.229  -0.796  -2.162  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.132   3.178  -2.925  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.787   2.305  -4.109  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.946   2.011  -3.935  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.622   0.913  -0.639  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.002   2.268  -1.684  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.111   3.559  -0.793  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.129   2.947   0.484  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.393   1.024   0.810  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    8    3    1                                                  
CONECT    3    4    2   44                                                  
CONECT    4    5    3   45   46                                             
CONECT    5    6    4   47   48                                             
CONECT    6    8    5    7   49                                             
CONECT    7    6   50   51   52                                             
CONECT    8   10    6    2    9                                             
CONECT    9    8   53   54   55                                             
CONECT   10   11    8   56   57                                             
CONECT   11   12   10   58   59                                             
CONECT   12   14   11   40   13                                             
CONECT   13   12   60   61   62                                             
CONECT   14   16   12   15   63                                             
CONECT   15   14   64                                                       
CONECT   16   14   17   65   66                                             
CONECT   17   16   18   67   68                                             
CONECT   18   20   19   17   40                                             
CONECT   19   18   69   70   71                                             
CONECT   20   21   18   36   72                                             
CONECT   21   20   22   73   74                                             
CONECT   22   23   21   75   76                                             
CONECT   23   22   35   25   24                                             
CONECT   24   23   77   78   79                                             
CONECT   25   26   23   33                                                  
CONECT   26   25   27   29                                                  
CONECT   27   26   28   80                                                  
CONECT   28   27                                                            
CONECT   29   30   26   81                                                  
CONECT   30   31   29   82                                                  
CONECT   31   32   33   30                                                  
CONECT   32   31   83                                                       
CONECT   33   34   25   31                                                  
CONECT   34   35   33   84   85                                             
CONECT   35   36   23   34   86                                             
CONECT   36   35   38   37   20                                             
CONECT   37   36   87   88   89                                             
CONECT   38   39   36   90   91                                             
CONECT   39   40   38   92   93                                             
CONECT   40   12   39   94   18                                             
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    3                                                            
CONECT   45    4                                                            
CONECT   46    4                                                            
CONECT   47    5                                                            
CONECT   48    5                                                            
CONECT   49    6                                                            
CONECT   50    7                                                            
CONECT   51    7                                                            
CONECT   52    7                                                            
CONECT   53    9                                                            
CONECT   54    9                                                            
CONECT   55    9                                                            
CONECT   56   10                                                            
CONECT   57   10                                                            
CONECT   58   11                                                            
CONECT   59   11                                                            
CONECT   60   13                                                            
CONECT   61   13                                                            
CONECT   62   13                                                            
CONECT   63   14                                                            
CONECT   64   15                                                            
CONECT   65   16                                                            
CONECT   66   16                                                            
CONECT   67   17                                                            
CONECT   68   17                                                            
CONECT   69   19                                                            
CONECT   70   19                                                            
CONECT   71   19                                                            
CONECT   72   20                                                            
CONECT   73   21                                                            
CONECT   74   21                                                            
CONECT   75   22                                                            
CONECT   76   22                                                            
CONECT   77   24                                                            
CONECT   78   24                                                            
CONECT   79   24                                                            
CONECT   80   27                                                            
CONECT   81   29                                                            
CONECT   82   30                                                            
CONECT   83   32                                                            
CONECT   84   34                                                            
CONECT   85   34                                                            
CONECT   86   35                                                            
CONECT   87   37                                                            
CONECT   88   37                                                            
CONECT   89   37                                                            
CONECT   90   38                                                            
CONECT   91   38                                                            
CONECT   92   39                                                            
CONECT   93   39                                                            
CONECT   94   40                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  198    0
END

RDKit          3D

94 99  0  0  0  0  0  0  0  0999 V2000
    3.0859    0.1107    3.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1321    0.8926    4.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7603    0.3925    6.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8049    1.0508    6.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1140    2.2851    6.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0518    3.1101    5.4878 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1674    3.7438    6.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5802    2.2364    4.2868 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6747    3.0214    3.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4305    1.8684    3.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612    3.0518    2.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4363    2.7118    1.5851 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0201    4.0912    1.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5493    1.8062    2.1986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2693    2.4819    3.2276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5687    1.3110    1.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9137    0.5778    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8145    1.3992   -0.7290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5225    2.5007   -1.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826    0.4347   -1.6754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8061   -0.4135   -2.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9649   -1.5047   -3.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2810   -0.9358   -4.0811 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1195   -0.2060   -5.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4208   -1.8799   -4.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4133   -3.1517   -5.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1779   -3.8553   -5.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1722   -5.0431   -5.7438 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391   -3.7855   -5.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8557   -3.1446   -5.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8669   -1.8656   -4.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0769   -1.2866   -4.2727 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6642   -1.2437   -4.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4597    0.1160   -3.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0547   -0.0998   -3.0073 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2856    1.0868   -2.3525 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0239    2.1919   -3.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1669    1.7116   -1.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4100    2.6404   -0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8048    1.9401    0.3614 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0332    0.6461    3.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3194   -0.8711    4.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6581   -0.0646    2.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1701   -0.5571    6.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0432    0.3261    7.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3597    1.3286    7.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2718    2.9020    7.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    1.9737    5.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4754    3.9554    5.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8972    3.0079    6.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7075    4.5096    5.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7438    4.2417    7.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6062    3.0825    4.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3543    4.0461    3.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9182    2.5493    2.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8775    1.3018    2.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2686    1.1801    3.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3382    3.7921    2.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8743    3.5638    3.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3037    4.6707    2.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2901    4.6939    0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9222    4.0202    0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1005    0.9154    2.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6957    2.5255    4.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2700    0.6292    1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1974    2.1370    0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4782   -0.3538    0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7054    0.2844   -0.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8912    3.3719   -1.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8618    2.1296   -2.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4295    2.8703   -1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5790   -0.3223   -0.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2829    0.2222   -3.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6190   -0.9308   -2.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6201   -2.0213   -4.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6666   -2.2545   -2.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9983    0.4288   -5.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6903    0.4138   -5.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810   -0.9249   -6.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7479   -3.2692   -5.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555   -4.7810   -5.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7930   -3.6468   -5.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9423   -0.3799   -3.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5132    0.8968   -4.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1853    0.3127   -2.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2290   -0.7960   -2.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1321    3.1778   -2.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7865    2.3053   -4.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9460    2.0107   -3.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6221    0.9125   -0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0021    2.2677   -1.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1113    3.5593   -0.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1285    2.9466    0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3927    1.0237    0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 25  2  0
 16 14  1  0
 14 12  1  0
 20 21  1  0
 12 11  1  1
 36 35  1  0
 14 15  1  0
 23 22  1  0
 11 10  1  0
  8 10  1  6
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 16 17  1  0
 12 40  1  0
 18 20  1  0
 35 34  1  0
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 31 32  1  0
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 24 79  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  9 53  1  0
  9 54  1  0
  9 55  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₅₄O₃

Average Mass

546.8360 Da

Monoisotopic Mass

546.40730 Da

IUPAC Name

(1R,2S,10S,13S,14R,17S,18S,19R)-5,17-dihydroxy-1,10,14,18-tetramethyl-18-{2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl}pentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicosa-4,6,8-triene-8-carbaldehyde

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C2C(=C(C([H])=O)C([H])=C1[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@]4([H])[C@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@]5(C(=C([H])C([H])([H])C([H])([H])[C@@]5([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]34C([H])([H])[H])[C@]1([H])C2([H])[H]

InChI Identifier

InChI=1S/C37H54O3/c1-23-9-8-10-24(2)33(23,3)19-20-36(6)29-13-16-35(5)28(34(29,4)18-15-31(36)40)14-17-37(7)30(35)21-26-27(39)12-11-25(22-38)32(26)37/h9,11-12,22,24,28-31,39-40H,8,10,13-21H2,1-7H3/t24-,28-,29-,30+,31+,33-,34-,35-,36+,37+/m1/s1

InChI Key

MZOXWCYLTZVAKF-QBBIBYMZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₆D₆, 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
Haliclona sp.	JEOL database	Williams, D. E., et al, J. Nat. Prod. 75, 1451 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroids and steroid derivatives. Steroids and steroid derivatives are compounds based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Not Available

Direct Parent

Steroids and steroid derivatives

Alternative Parents

Substituents

Steroid
Fluorene
Indane
1-hydroxy-2-unsubstituted benzenoid
Aryl-aldehyde
Benzenoid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aldehyde
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic 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	7.92	ALOGPS
logP	8.6	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	7.64	ChemAxon
pKa (Strongest Basic)	-0.68	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	165.73 m³·mol⁻¹	ChemAxon
Polarizability	66.03 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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

28523393

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

66553580

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Williams, D. E., et al. (2012). Williams, D. E., et al, J. Nat. Prod. 75, 1451 (2012). J. Nat. Prod..

Showing NP-Card for halicloic acid B aldehyde (NP0036922)

MOL for NP0036922 (halicloic acid B aldehyde)

3D MOL for NP0036922 (halicloic acid B aldehyde)

3D SDF for NP0036922 (halicloic acid B aldehyde)

3D-SDF for NP0036922 (halicloic acid B aldehyde)

PDB for NP0036922 (halicloic acid B aldehyde)

3D PDB for NP0036922 (halicloic acid B aldehyde)

SMILES for NP0036922 (halicloic acid B aldehyde)

INCHI for NP0036922 (halicloic acid B aldehyde)

Structure for NP0036922 (halicloic acid B aldehyde)

3D Structure for NP0036922 (halicloic acid B aldehyde)