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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:09:55 UTC

Update Date

2021-09-26 23:10:23 UTC

HMDB ID

HMDB0255516

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Neoandrographolide

Description

AC1NFQ6O belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. AC1NFQ6O is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Neoandrographolide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Neoandrographolide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1533004171514582D          

 34 37  0  0  0  0            999 V2000
    0.8986   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771   -3.0572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8646   -3.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824   -3.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2300   -4.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5122   -4.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3247   -5.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7603   -3.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5728   -3.6303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4782   -2.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085   -2.0798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3343   -2.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165   -1.7933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760    2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    3.3320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109    2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5955    2.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
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  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
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 21 30  1  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
  2 34  1  0  0  0  0
 19 34  1  0  0  0  0
M  END

HMDB0255516
     RDKit          3D
Neoandrographolide
 74 77  0  0  0  0  0  0  0  0999 V2000
   -3.4382    1.1946   -1.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9268    0.5202   -0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0570    0.3618   -0.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4470   -0.8498    1.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7591   -0.7804    1.4746 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380   -0.8483    0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6546   -2.0087    0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9512   -3.1998    0.8616 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0058    1.5268    1.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1803    2.6955    1.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2692   -1.0249   -0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1625    1.4136    2.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8727    3.1486    0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  3
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 31 73  1  0
 31 74  1  0
M  END

  Mrv1533004171514582D          

 34 37  0  0  0  0            999 V2000
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    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6771   -3.0572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8646   -3.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824   -3.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7603   -3.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
  2 34  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255516

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(COC2OC(CO)C(O)C(O)C2O)CCCC2(C)C(CCC3=CCOC3=O)C(=C)CCC12

> <INCHI_IDENTIFIER>
InChI=1S/C26H40O8/c1-15-5-8-19-25(2,14-33-24-22(30)21(29)20(28)18(13-27)34-24)10-4-11-26(19,3)17(15)7-6-16-9-12-32-23(16)31/h9,17-22,24,27-30H,1,4-8,10-14H2,2-3H3

> <INCHI_KEY>
YGCYRQKJYWQXHG-UHFFFAOYSA-N

> <FORMULA>
C26H40O8

> <MOLECULAR_WEIGHT>
480.598

> <EXACT_MASS>
480.272318248

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
51.93281934370688

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{2-[5,8a-dimethyl-2-methylidene-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-decahydronaphthalen-1-yl]ethyl}-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
2.197200700999999

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.013004148185722

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.183367969746307

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083413061712

> <JCHEM_POLAR_SURFACE_AREA>
125.68

> <JCHEM_REFRACTIVITY>
124.46679999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{2-[5,8a-dimethyl-2-methylidene-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-hexahydro-1H-naphthalen-1-yl]ethyl}-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255516
     RDKit          3D
Neoandrographolide
 74 77  0  0  0  0  0  0  0  0999 V2000
   -3.4382    1.1946   -1.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9268    0.5202   -0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1081   -0.6648   -1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2533   -1.1321   -0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8417   -0.1091    0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6487    0.2343    0.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0570    0.3618   -0.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4470   -0.8498    1.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7591   -0.7804    1.4746 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380   -0.8483    0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4287    0.2936    0.5345 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3540    0.3753   -0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1229    1.6837   -1.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2516    2.7374   -0.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3514   -0.7947   -1.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5542   -0.7493   -2.1197 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3755   -2.1242   -0.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6693   -3.0299   -1.4696 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6546   -2.0087    0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9512   -3.1998    0.8616 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0058    1.5268    1.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1803    2.6955    1.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1694    2.3688    0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7304    1.0528    1.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9606    1.3837    2.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1201    0.9164    0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9847    0.0876    1.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4104   -0.0754    0.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7024   -0.7357   -0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3665   -0.2309   -1.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4196   -1.2511   -2.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7836   -2.3982   -1.9217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3218   -2.1166   -0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6770   -2.8600    0.1424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2644    0.8911   -3.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0435    2.0694   -1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7706   -1.4464   -1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4787   -0.3761   -2.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7662   -2.0222    0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3475   -1.6023   -0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708   -0.6496    1.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3118    0.9421   -1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1674   -0.5845   -1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0173    0.9206   -0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0756   -0.8436    2.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0278   -1.8434    1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2692   -1.0249   -0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3592    0.4649    0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1046    1.7391   -1.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8893    1.7568   -1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2168    2.7928   -0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4891   -0.7491   -2.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2639   -0.5981   -1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4052   -2.4784   -0.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1820   -3.8533   -1.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3353   -1.7741    1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026   -3.3151    0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1625    1.4136    2.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    1.7508    1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6850    3.3295    0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1220    3.4007    1.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8727    3.1486    0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3102    2.4649   -0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0809    1.9219    2.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1415    0.4502    3.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8072    2.0571    2.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5015    1.9906    0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9962    0.5261    2.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5322   -0.9314    1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9607    0.9015    0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8911   -0.6384    1.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7845    0.7498   -1.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4855   -1.4938   -2.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8692   -0.9305   -3.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  6 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 26  2  1  0
 33 29  1  0
 24  5  1  0
 19 10  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  7 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
 10 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 15 52  1  0
 16 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 25 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 30 72  1  0
 31 73  1  0
 31 74  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       1.677  -4.260   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.657  -4.260   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.131  -5.707   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.614  -5.974   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.087  -7.421   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.429  -7.689   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.956  -9.136   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.473  -9.403   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.419  -6.509   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.936  -6.777   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.893  -5.062   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.882  -3.882   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.624  -4.795   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.151  -3.347   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.755   4.755   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.231   6.220   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.771   6.220   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.247   4.755   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.712   4.279   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   16   34                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    5   15                                                  
CONECT   15   14                                                            
CONECT   16    2   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   34                                             
CONECT   20   19                                                            
CONECT   21   19   22   30                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   24   29                                                  
CONECT   29   28                                                            
CONECT   30   21   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33    2   19                                                  
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0255516
HETATM    1  C1  UNL     1      -3.438   1.195  -1.982  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.927   0.520  -0.954  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.108  -0.665  -1.245  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.253  -1.132  -0.125  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.842  -0.109   0.868  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.649   0.234   0.729  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.057   0.362  -0.694  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.447  -0.850   1.424  1.00  0.00           C  
HETATM    9  O1  UNL     1       2.759  -0.780   1.475  1.00  0.00           O  
HETATM   10  C9  UNL     1       3.638  -0.848   0.467  1.00  0.00           C  
HETATM   11  O2  UNL     1       4.429   0.294   0.534  1.00  0.00           O  
HETATM   12  C10 UNL     1       5.354   0.375  -0.432  1.00  0.00           C  
HETATM   13  C11 UNL     1       5.123   1.684  -1.182  1.00  0.00           C  
HETATM   14  O3  UNL     1       5.252   2.737  -0.279  1.00  0.00           O  
HETATM   15  C12 UNL     1       5.351  -0.795  -1.361  1.00  0.00           C  
HETATM   16  O4  UNL     1       6.554  -0.749  -2.120  1.00  0.00           O  
HETATM   17  C13 UNL     1       5.375  -2.124  -0.644  1.00  0.00           C  
HETATM   18  O5  UNL     1       4.669  -3.030  -1.470  1.00  0.00           O  
HETATM   19  C14 UNL     1       4.655  -2.009   0.683  1.00  0.00           C  
HETATM   20  O6  UNL     1       3.951  -3.200   0.862  1.00  0.00           O  
HETATM   21  C15 UNL     1       1.006   1.527   1.440  1.00  0.00           C  
HETATM   22  C16 UNL     1       0.180   2.695   1.023  1.00  0.00           C  
HETATM   23  C17 UNL     1      -1.169   2.369   0.484  1.00  0.00           C  
HETATM   24  C18 UNL     1      -1.730   1.053   1.049  1.00  0.00           C  
HETATM   25  C19 UNL     1      -1.961   1.384   2.536  1.00  0.00           C  
HETATM   26  C20 UNL     1      -3.120   0.916   0.444  1.00  0.00           C  
HETATM   27  C21 UNL     1      -3.985   0.088   1.301  1.00  0.00           C  
HETATM   28  C22 UNL     1      -5.410  -0.075   0.931  1.00  0.00           C  
HETATM   29  C23 UNL     1      -5.702  -0.736  -0.343  1.00  0.00           C  
HETATM   30  C24 UNL     1      -6.366  -0.231  -1.390  1.00  0.00           C  
HETATM   31  C25 UNL     1      -6.420  -1.251  -2.452  1.00  0.00           C  
HETATM   32  O7  UNL     1      -5.784  -2.398  -1.922  1.00  0.00           O  
HETATM   33  C26 UNL     1      -5.322  -2.117  -0.661  1.00  0.00           C  
HETATM   34  O8  UNL     1      -4.677  -2.860   0.142  1.00  0.00           O  
HETATM   35  H1  UNL     1      -3.264   0.891  -3.000  1.00  0.00           H  
HETATM   36  H2  UNL     1      -4.044   2.069  -1.794  1.00  0.00           H  
HETATM   37  H3  UNL     1      -2.771  -1.446  -1.653  1.00  0.00           H  
HETATM   38  H4  UNL     1      -1.479  -0.376  -2.147  1.00  0.00           H  
HETATM   39  H5  UNL     1      -1.766  -2.022   0.352  1.00  0.00           H  
HETATM   40  H6  UNL     1      -0.347  -1.602  -0.562  1.00  0.00           H  
HETATM   41  H7  UNL     1      -0.871  -0.650   1.872  1.00  0.00           H  
HETATM   42  H8  UNL     1       0.312   0.942  -1.302  1.00  0.00           H  
HETATM   43  H9  UNL     1       1.167  -0.584  -1.242  1.00  0.00           H  
HETATM   44  H10 UNL     1       2.017   0.921  -0.762  1.00  0.00           H  
HETATM   45  H11 UNL     1       1.076  -0.844   2.512  1.00  0.00           H  
HETATM   46  H12 UNL     1       1.028  -1.843   1.077  1.00  0.00           H  
HETATM   47  H13 UNL     1       3.269  -1.025  -0.541  1.00  0.00           H  
HETATM   48  H14 UNL     1       6.359   0.465   0.060  1.00  0.00           H  
HETATM   49  H15 UNL     1       4.105   1.739  -1.608  1.00  0.00           H  
HETATM   50  H16 UNL     1       5.889   1.757  -1.980  1.00  0.00           H  
HETATM   51  H17 UNL     1       6.217   2.793  -0.027  1.00  0.00           H  
HETATM   52  H18 UNL     1       4.489  -0.749  -2.063  1.00  0.00           H  
HETATM   53  H19 UNL     1       7.264  -0.598  -1.446  1.00  0.00           H  
HETATM   54  H20 UNL     1       6.405  -2.478  -0.503  1.00  0.00           H  
HETATM   55  H21 UNL     1       5.182  -3.853  -1.609  1.00  0.00           H  
HETATM   56  H22 UNL     1       5.335  -1.774   1.500  1.00  0.00           H  
HETATM   57  H23 UNL     1       3.403  -3.315   0.024  1.00  0.00           H  
HETATM   58  H24 UNL     1       1.162   1.414   2.520  1.00  0.00           H  
HETATM   59  H25 UNL     1       2.054   1.751   1.050  1.00  0.00           H  
HETATM   60  H26 UNL     1       0.685   3.330   0.238  1.00  0.00           H  
HETATM   61  H27 UNL     1       0.122   3.401   1.905  1.00  0.00           H  
HETATM   62  H28 UNL     1      -1.873   3.149   0.925  1.00  0.00           H  
HETATM   63  H29 UNL     1      -1.310   2.465  -0.590  1.00  0.00           H  
HETATM   64  H30 UNL     1      -1.081   1.922   2.964  1.00  0.00           H  
HETATM   65  H31 UNL     1      -2.141   0.450   3.094  1.00  0.00           H  
HETATM   66  H32 UNL     1      -2.807   2.057   2.692  1.00  0.00           H  
HETATM   67  H33 UNL     1      -3.502   1.991   0.391  1.00  0.00           H  
HETATM   68  H34 UNL     1      -3.996   0.526   2.352  1.00  0.00           H  
HETATM   69  H35 UNL     1      -3.532  -0.931   1.400  1.00  0.00           H  
HETATM   70  H36 UNL     1      -5.961   0.901   0.934  1.00  0.00           H  
HETATM   71  H37 UNL     1      -5.891  -0.638   1.800  1.00  0.00           H  
HETATM   72  H38 UNL     1      -6.785   0.750  -1.438  1.00  0.00           H  
HETATM   73  H39 UNL     1      -7.485  -1.494  -2.675  1.00  0.00           H  
HETATM   74  H40 UNL     1      -5.869  -0.931  -3.358  1.00  0.00           H  
CONECT    1    2    2   35   36
CONECT    2    3   26
CONECT    3    4   37   38
CONECT    4    5   39   40
CONECT    5    6   24   41
CONECT    6    7    8   21
CONECT    7   42   43   44
CONECT    8    9   45   46
CONECT    9   10
CONECT   10   11   19   47
CONECT   11   12
CONECT   12   13   15   48
CONECT   13   14   49   50
CONECT   14   51
CONECT   15   16   17   52
CONECT   16   53
CONECT   17   18   19   54
CONECT   18   55
CONECT   19   20   56
CONECT   20   57
CONECT   21   22   58   59
CONECT   22   23   60   61
CONECT   23   24   62   63
CONECT   24   25   26
CONECT   25   64   65   66
CONECT   26   27   67
CONECT   27   28   68   69
CONECT   28   29   70   71
CONECT   29   30   30   33
CONECT   30   31   72
CONECT   31   32   73   74
CONECT   32   33
CONECT   33   34   34
END

HMDB0255516
     RDKit          3D
Neoandrographolide
 74 77  0  0  0  0  0  0  0  0999 V2000
   -3.4382    1.1946   -1.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9268    0.5202   -0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1081   -0.6648   -1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2533   -1.1321   -0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8417   -0.1091    0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6487    0.2343    0.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0570    0.3618   -0.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4470   -0.8498    1.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7591   -0.7804    1.4746 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380   -0.8483    0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4287    0.2936    0.5345 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3540    0.3753   -0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1229    1.6837   -1.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2516    2.7374   -0.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3514   -0.7947   -1.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5542   -0.7493   -2.1197 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3755   -2.1242   -0.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6693   -3.0299   -1.4696 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6546   -2.0087    0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9512   -3.1998    0.8616 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0058    1.5268    1.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1803    2.6955    1.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1694    2.3688    0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7304    1.0528    1.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9606    1.3837    2.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1201    0.9164    0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9847    0.0876    1.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4104   -0.0754    0.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7024   -0.7357   -0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3665   -0.2309   -1.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4196   -1.2511   -2.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7836   -2.3982   -1.9217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3218   -2.1166   -0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6770   -2.8600    0.1424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2644    0.8911   -3.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0435    2.0694   -1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7706   -1.4464   -1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4787   -0.3761   -2.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7662   -2.0222    0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3475   -1.6023   -0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708   -0.6496    1.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3118    0.9421   -1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1674   -0.5845   -1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0173    0.9206   -0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0756   -0.8436    2.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0278   -1.8434    1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2692   -1.0249   -0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3592    0.4649    0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1046    1.7391   -1.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8893    1.7568   -1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2168    2.7928   -0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4891   -0.7491   -2.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2639   -0.5981   -1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4052   -2.4784   -0.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1820   -3.8533   -1.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3353   -1.7741    1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026   -3.3151    0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1625    1.4136    2.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    1.7508    1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6850    3.3295    0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1220    3.4007    1.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8727    3.1486    0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3102    2.4649   -0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0809    1.9219    2.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1415    0.4502    3.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8072    2.0571    2.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5015    1.9906    0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9962    0.5261    2.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5322   -0.9314    1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9607    0.9015    0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8911   -0.6384    1.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7845    0.7498   -1.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4855   -1.4938   -2.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8692   -0.9305   -3.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  6 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 26  2  1  0
 33 29  1  0
 24  5  1  0
 19 10  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  7 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
 10 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 15 52  1  0
 16 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 25 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 30 72  1  0
 31 73  1  0
 31 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₄₀O₈

Average Molecular Weight

480.598

Monoisotopic Molecular Weight

480.272318248

IUPAC Name

3-{2-[5,8a-dimethyl-2-methylidene-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-decahydronaphthalen-1-yl]ethyl}-2,5-dihydrofuran-2-one

Traditional Name

3-{2-[5,8a-dimethyl-2-methylidene-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-hexahydro-1H-naphthalen-1-yl]ethyl}-5H-furan-2-one

CAS Registry Number

Not Available

SMILES

CC1(COC2OC(CO)C(O)C(O)C2O)CCCC2(C)C(CCC3=CCOC3=O)C(=C)CCC12

InChI Identifier

InChI=1S/C26H40O8/c1-15-5-8-19-25(2,14-33-24-22(30)21(29)20(28)18(13-27)34-24)10-4-11-26(19,3)17(15)7-6-16-9-12-32-23(16)31/h9,17-22,24,27-30H,1,4-8,10-14H2,2-3H3

InChI Key

YGCYRQKJYWQXHG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpene lactone
Diterpenoid
Clerodane diterpenoid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
2-furanone
Monosaccharide
Oxane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Dihydrofuran
Secondary alcohol
Lactone
Carboxylic acid ester
Polyol
Acetal
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.88	ALOGPS
logP	2.2	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	12.18	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.68 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	124.47 m³·mol⁻¹	ChemAxon
Polarizability	51.93 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	244.713	30932474
DeepCCS	[M+Na]+	219.942	30932474
AllCCS	[M+H]+	216.7	32859911
AllCCS	[M+H-H2O]+	214.9	32859911
AllCCS	[M+NH4]+	218.3	32859911
AllCCS	[M+Na]+	218.8	32859911
AllCCS	[M-H]-	207.4	32859911
AllCCS	[M+Na-2H]-	209.2	32859911
AllCCS	[M+HCOO]-	211.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Neoandrographolide	CC1(COC2OC(CO)C(O)C(O)C2O)CCCC2(C)C(CCC3=CCOC3=O)C(=C)CCC12	2950.4	Standard polar	33892256
Neoandrographolide	CC1(COC2OC(CO)C(O)C(O)C2O)CCCC2(C)C(CCC3=CCOC3=O)C(=C)CCC12	3481.0	Standard non polar	33892256
Neoandrographolide	CC1(COC2OC(CO)C(O)C(O)C2O)CCCC2(C)C(CCC3=CCOC3=O)C(=C)CCC12	4085.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Neoandrographolide GC-MS (Non-derivatized) - 70eV, Positive	splash10-044i-6415900000-7ecf4bb3e8c2487cd3c1	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoandrographolide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoandrographolide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoandrographolide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoandrographolide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoandrographolide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoandrographolide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoandrographolide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoandrographolide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoandrographolide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoandrographolide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoandrographolide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoandrographolide GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoandrographolide GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoandrographolide GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoandrographolide GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoandrographolide GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoandrographolide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoandrographolide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoandrographolide GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoandrographolide GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoandrographolide GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoandrographolide GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoandrographolide GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoandrographolide GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4662580

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Neoandrographolide (HMDB0255516)

MOL for HMDB0255516 (Neoandrographolide)

3D MOL for HMDB0255516 (Neoandrographolide)

3D SDF for HMDB0255516 (Neoandrographolide)

3D-SDF for HMDB0255516 (Neoandrographolide)

PDB for HMDB0255516 (Neoandrographolide)

3D PDB for HMDB0255516 (Neoandrographolide)

SMILES for HMDB0255516 (Neoandrographolide)

INCHI for HMDB0255516 (Neoandrographolide)

Structure for HMDB0255516 (Neoandrographolide)

3D Structure for HMDB0255516 (Neoandrographolide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra