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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:50:01 UTC

Update Date

2022-03-07 02:53:58 UTC

HMDB ID

HMDB0034055

Secondary Accession Numbers

HMDB34055

Metabolite Identification

Common Name

Mangicrocin

Description

Mangicrocin belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review a small amount of articles have been published on Mangicrocin.

Structure

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


  Mrv0541 05061307322D          

 64 68  0  0  0  0            999 V2000
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
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    7.8592    7.0125    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
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 20  1  1  0  0  0  0
 20  9  2  0  0  0  0
 20 11  1  0  0  0  0
 21  2  1  0  0  0  0
 21 10  2  0  0  0  0
 21 12  1  0  0  0  0
 22  3  1  0  0  0  0
 22 13  2  0  0  0  0
 23  4  1  0  0  0  0
 23 14  2  0  0  0  0
 24 15  1  0  0  0  0
 25 15  2  0  0  0  0
 26 16  2  0  0  0  0
 26 25  1  0  0  0  0
 27 17  2  0  0  0  0
 28 16  1  0  0  0  0
 28 24  2  0  0  0  0
 29 17  1  0  0  0  0
 30 18  1  0  0  0  0
 31 19  1  0  0  0  0
 32 18  1  0  0  0  0
 33 27  1  0  0  0  0
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 35 24  1  0  0  0  0
 35 34  1  0  0  0  0
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 61 28  1  0  0  0  0
 61 29  1  0  0  0  0
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 62 43  1  0  0  0  0
 63 31  1  0  0  0  0
 63 45  1  0  0  0  0
 64 44  1  0  0  0  0
 64 45  1  0  0  0  0
M  END

HMDB0034055
     RDKit          3D
Mangicrocin
114118  0  0  0  0  0  0  0  0999 V2000
    9.1627   -0.4151   -3.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6309   -0.1689   -2.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9387   -0.3335   -1.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7875   -0.3070   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7098   -0.4942    0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7199   -0.6539    1.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7758   -0.7343    2.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4863   -0.7566    1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1613   -0.9260    1.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2461   -0.9958    0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8738   -1.1468    0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1235   -1.2905   -0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5589   -1.2605   -1.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5902    0.9496   -0.2738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7536    1.5198   -0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.2766   -0.4282    3.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -17.0721    0.4948   -1.5841 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7492   -0.4026    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0259   -0.6852    0.7591 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9311    1.3376   -0.8721 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5531   -1.3356   -3.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0037   -0.5622   -4.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
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 64114  1  0
M  END


  Mrv0541 05061307322D          

 64 68  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0034055

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(OC(=O)CC1OC(C(O)C(O)C1O)C1=C(O)C2=C(OC3=C(C=C(O)C(O)=C3)C2=O)C=C1O)=C/C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C45H50O19/c1-20(11-7-13-22(3)44(59)64-45-42(58)40(56)37(53)31(19-46)63-45)9-5-6-10-21(2)12-8-14-23(4)60-32(50)18-30-36(52)39(55)41(57)43(62-30)33-27(49)17-29-34(38(33)54)35(51)24-15-25(47)26(48)16-28(24)61-29/h5-17,30-31,36-37,39-43,45-49,52-58H,18-19H2,1-4H3/b6-5+,11-7+,12-8-,20-9+,21-10+,22-13-,23-14+

> <INCHI_KEY>
AGKNAOPKRCPHOJ-DFVWWCASSA-N

> <FORMULA>
C45H50O19

> <MOLECULAR_WEIGHT>
894.8671

> <EXACT_MASS>
894.294629418

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
93.47732589387489

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2Z,4E,6E,8E,10E,12Z,14E)-2,6,11-trimethyl-15-({2-[3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetyl}oxy)hexadeca-2,4,6,8,10,12,14-heptaenoate

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
2.2030346066666677

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.705289761895141

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.020100105903978

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648398008468183

> <JCHEM_POLAR_SURFACE_AREA>
319.89000000000004

> <JCHEM_REFRACTIVITY>
231.20980000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2Z,4E,6E,8E,10E,12Z,14E)-2,6,11-trimethyl-15-({2-[3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-2-yl]acetyl}oxy)hexadeca-2,4,6,8,10,12,14-heptaenoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034055
     RDKit          3D
Mangicrocin
114118  0  0  0  0  0  0  0  0999 V2000
    9.1627   -0.4151   -3.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6309   -0.1689   -2.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9387   -0.3335   -1.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7875   -0.3070   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7098   -0.4942    0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7199   -0.6539    1.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1613   -0.9260    1.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2461   -0.9958    0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.2249    0.1797   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.4153    1.4202   -3.5397 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.0624    0.7495   -0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7064    0.8148   -0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9790    1.2576   -1.4671 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2355    0.4078    0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8869    0.4538    0.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0395    0.9458    0.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2570   -1.1804    2.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0567   -1.3882    2.8178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1508   -1.3918    0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5200   -2.6262    0.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3128   -0.2692    0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6802   -0.0412   -1.1927 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5933    0.7664   -3.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3666    0.6937   -0.9810 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6057    1.4030   -0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5898    2.1928    0.1748 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4668    1.4873    1.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1356    2.2787    2.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0710    1.6594    3.7077 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8091    0.0491    1.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4310   -0.3186    2.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7492   -0.4026    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0259   -0.6852    0.7591 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9311    1.3376   -0.8721 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5531   -1.3356   -3.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1022    0.0401    3.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5399   -1.7643    3.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4996   -0.4999   -0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7659   -1.0221    2.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8437   -0.8344   -0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2644   -1.1623    1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7148   -0.2458   -1.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9902   -1.4665   -2.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9840   -2.1325   -1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6016   -2.1436   -2.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4096   -1.3001   -2.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2584   -0.0520    0.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3699   -0.4218   -2.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4514    1.0978   -3.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7152   -0.4411   -3.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6777    2.5053   -0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4255    2.8520    0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3896    0.7262    1.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6954    0.3224    3.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8598   -0.8886    4.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2777   -0.8526    3.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8700   -0.1891    0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7588    0.1375   -0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3775    1.3796   -3.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8442    1.4890   -2.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0106    1.3173   -0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9716   -1.9907    2.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4694   -1.8577    2.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1492   -1.4948    0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0120   -3.2958    0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2740   -0.6987    0.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0754   -0.8552   -1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7528    1.9578   -1.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3610    1.5510    1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1693    2.5379    2.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5745    3.2498    2.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9552    1.6260    4.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8525   -0.5738    1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3465   -1.3052    2.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3775   -1.4112   -0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6320   -0.9494    0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8258    0.0237   -1.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6675    2.0848   -0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.004  13.860   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.671  13.090   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334   2.310   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
HETATM   35  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.337  13.860   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      16.004  15.400   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      13.337  15.400   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      10.669  13.860   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      10.669  10.780   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      10.669   9.240   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      14.671  11.550   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      13.337   9.240   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   21                                                            
CONECT    3   22                                                            
CONECT    4   23                                                            
CONECT    5    6    9                                                       
CONECT    6    5   10                                                       
CONECT    7   11   13                                                       
CONECT    8   12   14                                                       
CONECT    9    5   20                                                       
CONECT   10    6   21                                                       
CONECT   11    7   20                                                       
CONECT   12    8   21                                                       
CONECT   13    7   22                                                       
CONECT   14    8   23                                                       
CONECT   15   24   25                                                       
CONECT   16   26   28                                                       
CONECT   17   27   29                                                       
CONECT   18   30   32                                                       
CONECT   19   31   46                                                       
CONECT   20    1    9   11                                                  
CONECT   21    2   10   12                                                  
CONECT   22    3   13   44                                                  
CONECT   23    4   14   60                                                  
CONECT   24   15   28   35                                                  
CONECT   25   15   26   47                                                  
CONECT   26   16   25   48                                                  
CONECT   27   17   33   49                                                  
CONECT   28   16   24   61                                                  
CONECT   29   17   34   61                                                  
CONECT   30   18   36   62                                                  
CONECT   31   19   37   63                                                  
CONECT   32   18   50   60                                                  
CONECT   33   27   38   43                                                  
CONECT   34   29   35   38                                                  
CONECT   35   24   34   51                                                  
CONECT   36   30   39   52                                                  
CONECT   37   31   40   53                                                  
CONECT   38   33   34   54                                                  
CONECT   39   36   41   55                                                  
CONECT   40   37   42   56                                                  
CONECT   41   39   43   57                                                  
CONECT   42   40   45   58                                                  
CONECT   43   33   41   62                                                  
CONECT   44   22   59   64                                                  
CONECT   45   42   63   64                                                  
CONECT   46   19                                                            
CONECT   47   25                                                            
CONECT   48   26                                                            
CONECT   49   27                                                            
CONECT   50   32                                                            
CONECT   51   35                                                            
CONECT   52   36                                                            
CONECT   53   37                                                            
CONECT   54   38                                                            
CONECT   55   39                                                            
CONECT   56   40                                                            
CONECT   57   41                                                            
CONECT   58   42                                                            
CONECT   59   44                                                            
CONECT   60   23   32                                                       
CONECT   61   28   29                                                       
CONECT   62   30   43                                                       
CONECT   63   31   45                                                       
CONECT   64   44   45                                                       
MASTER        0    0    0    0    0    0    0    0   64    0  136    0
END

COMPND    HMDB0034055
HETATM    1  C1  UNL     1       9.163  -0.415  -3.960  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.631  -0.169  -2.545  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.939  -0.333  -1.530  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.788  -0.307  -0.178  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.710  -0.494   0.503  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.720  -0.654   1.418  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.776  -0.734   2.922  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.486  -0.757   1.092  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.161  -0.926   1.492  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.246  -0.996   0.527  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.874  -1.147   0.424  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.123  -1.291  -0.516  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.559  -1.260  -1.703  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.264  -1.458  -1.599  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.914  -1.014  -1.777  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.663  -0.226  -0.833  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.842   0.245  -1.229  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.374   0.028  -2.574  1.00  0.00           C  
HETATM   19  O1  UNL     1      -3.590   0.950  -0.274  1.00  0.00           O  
HETATM   20  C19 UNL     1      -4.754   1.520  -0.643  1.00  0.00           C  
HETATM   21  O2  UNL     1      -5.086   1.573  -1.871  1.00  0.00           O  
HETATM   22  C20 UNL     1      -5.807   2.125   0.253  1.00  0.00           C  
HETATM   23  C21 UNL     1      -6.329   0.885   1.043  1.00  0.00           C  
HETATM   24  O3  UNL     1      -7.367   1.207   1.817  1.00  0.00           O  
HETATM   25  C22 UNL     1      -7.919   0.113   2.540  1.00  0.00           C  
HETATM   26  C23 UNL     1      -9.352   0.029   2.190  1.00  0.00           C  
HETATM   27  C24 UNL     1     -10.277  -0.428   3.106  1.00  0.00           C  
HETATM   28  O4  UNL     1      -9.847  -0.874   4.336  1.00  0.00           O  
HETATM   29  C25 UNL     1     -11.617  -0.469   2.837  1.00  0.00           C  
HETATM   30  C26 UNL     1     -12.096  -0.050   1.617  1.00  0.00           C  
HETATM   31  O5  UNL     1     -13.380  -0.104   1.348  1.00  0.00           O  
HETATM   32  C27 UNL     1     -13.858   0.275   0.183  1.00  0.00           C  
HETATM   33  C28 UNL     1     -15.225   0.180  -0.052  1.00  0.00           C  
HETATM   34  C29 UNL     1     -15.704   0.558  -1.264  1.00  0.00           C  
HETATM   35  O6  UNL     1     -17.072   0.495  -1.584  1.00  0.00           O  
HETATM   36  C30 UNL     1     -14.926   1.047  -2.323  1.00  0.00           C  
HETATM   37  O7  UNL     1     -15.415   1.420  -3.540  1.00  0.00           O  
HETATM   38  C31 UNL     1     -13.575   1.124  -2.034  1.00  0.00           C  
HETATM   39  C32 UNL     1     -13.062   0.749  -0.815  1.00  0.00           C  
HETATM   40  C33 UNL     1     -11.706   0.815  -0.544  1.00  0.00           C  
HETATM   41  O8  UNL     1     -10.979   1.258  -1.467  1.00  0.00           O  
HETATM   42  C34 UNL     1     -11.235   0.408   0.686  1.00  0.00           C  
HETATM   43  C35 UNL     1      -9.887   0.454   0.971  1.00  0.00           C  
HETATM   44  O9  UNL     1      -9.039   0.946   0.035  1.00  0.00           O  
HETATM   45  C36 UNL     1      -7.257  -1.180   2.138  1.00  0.00           C  
HETATM   46  O10 UNL     1      -6.057  -1.388   2.818  1.00  0.00           O  
HETATM   47  C37 UNL     1      -7.151  -1.392   0.690  1.00  0.00           C  
HETATM   48  O11 UNL     1      -6.520  -2.626   0.411  1.00  0.00           O  
HETATM   49  C38 UNL     1      -6.313  -0.269   0.119  1.00  0.00           C  
HETATM   50  O12 UNL     1      -6.680  -0.041  -1.193  1.00  0.00           O  
HETATM   51  C39 UNL     1      10.918   0.454  -2.265  1.00  0.00           C  
HETATM   52  O13 UNL     1      11.593   0.766  -3.213  1.00  0.00           O  
HETATM   53  O14 UNL     1      11.367   0.694  -0.981  1.00  0.00           O  
HETATM   54  C40 UNL     1      12.606   1.403  -0.901  1.00  0.00           C  
HETATM   55  O15 UNL     1      12.590   2.193   0.175  1.00  0.00           O  
HETATM   56  C41 UNL     1      12.467   1.487   1.383  1.00  0.00           C  
HETATM   57  C42 UNL     1      13.136   2.279   2.466  1.00  0.00           C  
HETATM   58  O16 UNL     1      13.071   1.659   3.708  1.00  0.00           O  
HETATM   59  C43 UNL     1      12.809   0.049   1.330  1.00  0.00           C  
HETATM   60  O17 UNL     1      13.431  -0.319   2.547  1.00  0.00           O  
HETATM   61  C44 UNL     1      13.749  -0.403   0.253  1.00  0.00           C  
HETATM   62  O18 UNL     1      15.026  -0.685   0.759  1.00  0.00           O  
HETATM   63  C45 UNL     1      13.822   0.475  -0.921  1.00  0.00           C  
HETATM   64  O19 UNL     1      14.931   1.338  -0.872  1.00  0.00           O  
HETATM   65  H1  UNL     1       8.553  -1.336  -3.964  1.00  0.00           H  
HETATM   66  H2  UNL     1      10.004  -0.562  -4.624  1.00  0.00           H  
HETATM   67  H3  UNL     1       8.506   0.444  -4.248  1.00  0.00           H  
HETATM   68  H4  UNL     1       7.858  -0.703  -2.046  1.00  0.00           H  
HETATM   69  H5  UNL     1       9.591  -0.082   0.560  1.00  0.00           H  
HETATM   70  H6  UNL     1       7.131  -1.136  -0.517  1.00  0.00           H  
HETATM   71  H7  UNL     1       7.800  -0.464   3.183  1.00  0.00           H  
HETATM   72  H8  UNL     1       6.102   0.040   3.379  1.00  0.00           H  
HETATM   73  H9  UNL     1       6.540  -1.764   3.212  1.00  0.00           H  
HETATM   74  H10 UNL     1       5.500  -0.500  -0.104  1.00  0.00           H  
HETATM   75  H11 UNL     1       3.766  -1.022   2.467  1.00  0.00           H  
HETATM   76  H12 UNL     1       3.844  -0.834  -0.440  1.00  0.00           H  
HETATM   77  H13 UNL     1       1.264  -1.162   1.435  1.00  0.00           H  
HETATM   78  H14 UNL     1       2.715  -0.246  -1.508  1.00  0.00           H  
HETATM   79  H15 UNL     1       1.990  -1.467  -2.598  1.00  0.00           H  
HETATM   80  H16 UNL     1       2.984  -2.133  -1.287  1.00  0.00           H  
HETATM   81  H17 UNL     1       0.602  -2.144  -2.431  1.00  0.00           H  
HETATM   82  H18 UNL     1      -1.410  -1.300  -2.747  1.00  0.00           H  
HETATM   83  H19 UNL     1      -1.258  -0.052   0.164  1.00  0.00           H  
HETATM   84  H20 UNL     1      -4.370  -0.422  -2.563  1.00  0.00           H  
HETATM   85  H21 UNL     1      -3.451   1.098  -3.033  1.00  0.00           H  
HETATM   86  H22 UNL     1      -2.715  -0.441  -3.305  1.00  0.00           H  
HETATM   87  H23 UNL     1      -6.678   2.505  -0.301  1.00  0.00           H  
HETATM   88  H24 UNL     1      -5.425   2.852   0.950  1.00  0.00           H  
HETATM   89  H25 UNL     1      -5.390   0.726   1.736  1.00  0.00           H  
HETATM   90  H26 UNL     1      -7.695   0.322   3.581  1.00  0.00           H  
HETATM   91  H27 UNL     1      -8.860  -0.889   4.570  1.00  0.00           H  
HETATM   92  H28 UNL     1     -12.278  -0.853   3.610  1.00  0.00           H  
HETATM   93  H29 UNL     1     -15.870  -0.189   0.741  1.00  0.00           H  
HETATM   94  H30 UNL     1     -17.759   0.138  -0.887  1.00  0.00           H  
HETATM   95  H31 UNL     1     -16.378   1.380  -3.838  1.00  0.00           H  
HETATM   96  H32 UNL     1     -12.844   1.489  -2.771  1.00  0.00           H  
HETATM   97  H33 UNL     1      -9.011   1.317  -0.824  1.00  0.00           H  
HETATM   98  H34 UNL     1      -7.972  -1.991   2.523  1.00  0.00           H  
HETATM   99  H35 UNL     1      -5.469  -1.858   2.137  1.00  0.00           H  
HETATM  100  H36 UNL     1      -8.149  -1.495   0.226  1.00  0.00           H  
HETATM  101  H37 UNL     1      -7.012  -3.296   0.964  1.00  0.00           H  
HETATM  102  H38 UNL     1      -5.274  -0.699   0.054  1.00  0.00           H  
HETATM  103  H39 UNL     1      -7.075  -0.855  -1.576  1.00  0.00           H  
HETATM  104  H40 UNL     1      12.753   1.958  -1.866  1.00  0.00           H  
HETATM  105  H41 UNL     1      11.361   1.551   1.599  1.00  0.00           H  
HETATM  106  H42 UNL     1      14.169   2.538   2.168  1.00  0.00           H  
HETATM  107  H43 UNL     1      12.574   3.250   2.568  1.00  0.00           H  
HETATM  108  H44 UNL     1      13.955   1.626   4.112  1.00  0.00           H  
HETATM  109  H45 UNL     1      11.853  -0.574   1.300  1.00  0.00           H  
HETATM  110  H46 UNL     1      13.346  -1.305   2.626  1.00  0.00           H  
HETATM  111  H47 UNL     1      13.377  -1.411  -0.097  1.00  0.00           H  
HETATM  112  H48 UNL     1      15.632  -0.949   0.004  1.00  0.00           H  
HETATM  113  H49 UNL     1      13.826   0.024  -1.924  1.00  0.00           H  
HETATM  114  H50 UNL     1      14.667   2.085  -0.248  1.00  0.00           H  
CONECT    1    2   65   66   67
CONECT    2    3    3   51
CONECT    3    4   68
CONECT    4    5    5   69
CONECT    5    6   70
CONECT    6    7    8    8
CONECT    7   71   72   73
CONECT    8    9   74
CONECT    9   10   10   75
CONECT   10   11   76
CONECT   11   12   12   77
CONECT   12   13   14
CONECT   13   78   79   80
CONECT   14   15   15   81
CONECT   15   16   82
CONECT   16   17   17   83
CONECT   17   18   19
CONECT   18   84   85   86
CONECT   19   20
CONECT   20   21   21   22
CONECT   22   23   87   88
CONECT   23   24   49   89
CONECT   24   25
CONECT   25   26   45   90
CONECT   26   27   27   43
CONECT   27   28   29
CONECT   28   91
CONECT   29   30   30   92
CONECT   30   31   42
CONECT   31   32
CONECT   32   33   33   39
CONECT   33   34   93
CONECT   34   35   36   36
CONECT   35   94
CONECT   36   37   38
CONECT   37   95
CONECT   38   39   39   96
CONECT   39   40
CONECT   40   41   41   42
CONECT   42   43   43
CONECT   43   44
CONECT   44   97
CONECT   45   46   47   98
CONECT   46   99
CONECT   47   48   49  100
CONECT   48  101
CONECT   49   50  102
CONECT   50  103
CONECT   51   52   52   53
CONECT   53   54
CONECT   54   55   63  104
CONECT   55   56
CONECT   56   57   59  105
CONECT   57   58  106  107
CONECT   58  108
CONECT   59   60   61  109
CONECT   60  110
CONECT   61   62   63  111
CONECT   62  112
CONECT   63   64  113
CONECT   64  114
END

HMDB0034055
     RDKit          3D
Mangicrocin
114118  0  0  0  0  0  0  0  0999 V2000
    9.1627   -0.4151   -3.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6309   -0.1689   -2.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9387   -0.3335   -1.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7875   -0.3070   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7098   -0.4942    0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7199   -0.6539    1.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7758   -0.7343    2.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4863   -0.7566    1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1613   -0.9260    1.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2461   -0.9958    0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8738   -1.1468    0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1235   -1.2905   -0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5589   -1.2605   -1.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2641   -1.4582   -1.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9144   -1.0135   -1.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6631   -0.2261   -0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8416    0.2453   -1.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3744    0.0279   -2.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5902    0.9496   -0.2738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7536    1.5198   -0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0864    1.5727   -1.8714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8068    2.1246    0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3289    0.8855    1.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3668    1.2071    1.8173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9193    0.1126    2.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3517    0.0295    2.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2766   -0.4282    3.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8469   -0.8738    4.3358 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6168   -0.4686    2.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0962   -0.0503    1.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3796   -0.1043    1.3479 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8583    0.2753    0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2249    0.1797   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7038    0.5580   -1.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0721    0.4948   -1.5841 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9258    1.0472   -2.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4153    1.4202   -3.5397 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5755    1.1241   -2.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0624    0.7495   -0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7064    0.8148   -0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9790    1.2576   -1.4671 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2355    0.4078    0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8869    0.4538    0.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0395    0.9458    0.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2570   -1.1804    2.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0567   -1.3882    2.8178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1508   -1.3918    0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5200   -2.6262    0.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3128   -0.2692    0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6802   -0.0412   -1.1927 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9180    0.4537   -2.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5933    0.7664   -3.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3666    0.6937   -0.9810 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6057    1.4030   -0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5898    2.1928    0.1748 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4668    1.4873    1.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1356    2.2787    2.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0710    1.6594    3.7077 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8091    0.0491    1.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4310   -0.3186    2.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7492   -0.4026    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0259   -0.6852    0.7591 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8224    0.4751   -0.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9311    1.3376   -0.8721 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5531   -1.3356   -3.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0037   -0.5622   -4.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5060    0.4442   -4.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8584   -0.7029   -2.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5906   -0.0824    0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1310   -1.1364   -0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8005   -0.4638    3.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1022    0.0401    3.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5399   -1.7643    3.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4996   -0.4999   -0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7659   -1.0221    2.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8437   -0.8344   -0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2644   -1.1623    1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7148   -0.2458   -1.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9902   -1.4665   -2.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9840   -2.1325   -1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6016   -2.1436   -2.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4096   -1.3001   -2.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2584   -0.0520    0.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3699   -0.4218   -2.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4514    1.0978   -3.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7152   -0.4411   -3.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6777    2.5053   -0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4255    2.8520    0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3896    0.7262    1.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6954    0.3224    3.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8598   -0.8886    4.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2777   -0.8526    3.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8700   -0.1891    0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7588    0.1375   -0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3775    1.3796   -3.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8442    1.4890   -2.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0106    1.3173   -0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9716   -1.9907    2.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4694   -1.8577    2.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1492   -1.4948    0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0120   -3.2958    0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2740   -0.6987    0.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0754   -0.8552   -1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7528    1.9578   -1.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3610    1.5510    1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1693    2.5379    2.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5745    3.2498    2.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9552    1.6260    4.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8525   -0.5738    1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3465   -1.3052    2.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3775   -1.4112   -0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6320   -0.9494    0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8258    0.0237   -1.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6675    2.0848   -0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
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 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
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  2 51  1  0
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 56 57  1  0
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 62112  1  0
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 64114  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl (8E,10E,12Z,14E)-2,6,11-trimethyl-15-({2-[3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetyl}oxy)hexadeca-2,4,6,8,10,12,14-heptaenoic acid	HMDB

Chemical Formula

C₄₅H₅₀O₁₉

Average Molecular Weight

894.8671

Monoisotopic Molecular Weight

894.294629418

IUPAC Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2Z,4E,6E,8E,10E,12Z,14E)-2,6,11-trimethyl-15-({2-[3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetyl}oxy)hexadeca-2,4,6,8,10,12,14-heptaenoate

Traditional Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2Z,4E,6E,8E,10E,12Z,14E)-2,6,11-trimethyl-15-({2-[3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-2-yl]acetyl}oxy)hexadeca-2,4,6,8,10,12,14-heptaenoate

CAS Registry Number

122575-51-3

SMILES

C\C(OC(=O)CC1OC(C(O)C(O)C1O)C1=C(O)C2=C(OC3=C(C=C(O)C(O)=C3)C2=O)C=C1O)=C/C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C45H50O19/c1-20(11-7-13-22(3)44(59)64-45-42(58)40(56)37(53)31(19-46)63-45)9-5-6-10-21(2)12-8-14-23(4)60-32(50)18-30-36(52)39(55)41(57)43(62-30)33-27(49)17-29-34(38(33)54)35(51)24-15-25(47)26(48)16-28(24)61-29/h5-17,30-31,36-37,39-43,45-49,52-58H,18-19H2,1-4H3/b6-5+,11-7+,12-8-,20-9+,21-10+,22-13-,23-14+

InChI Key

AGKNAOPKRCPHOJ-DFVWWCASSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Xanthone
Phenolic glycoside
Dibenzopyran
Xanthene
C-glycosyl compound
Chromone
Glycosyl compound
Benzopyran
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Fatty acid ester
Pyranone
Monosaccharide
Benzenoid
Fatty acyl
Oxane
Dicarboxylic acid or derivatives
Pyran
Heteroaromatic compound
Enol ester
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Polyol
Ether
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Acetal
Dialkyl ether
Primary alcohol
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034055)

Source

Endogenous

Endogenous (HMDB: HMDB0034055)

Plant

Plant (HMDB: HMDB0034055)

Animal

Animal (HMDB: HMDB0034055)

Exogenous

Food

Food (HMDB: HMDB0034055)

Herb and spice

Spice

Saffron (FooDB: FOOD00063)

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0034055)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034055)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034055)

Lipid metabolism pathway (HMDB: HMDB0034055)

Cellular process

Cell signaling (HMDB: HMDB0034055)

Biochemical process

Lipid transport (HMDB: HMDB0034055)

Role

Biological role

Energy source (HMDB: HMDB0034055)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034055)

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	2.9e-05 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.094 g/L	ALOGPS
logP	3.6	ALOGPS
logP	2.2	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	7.02	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	319.89 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	231.21 m³·mol⁻¹	ChemAxon
Polarizability	93.48 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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+H]+	290.24	30932474
DeepCCS	[M-H]-	288.516	30932474
DeepCCS	[M-2H]-	322.548	30932474
DeepCCS	[M+Na]+	296.569	30932474
AllCCS	[M+H]+	287.7	32859911
AllCCS	[M+H-H2O]+	287.8	32859911
AllCCS	[M+NH4]+	287.6	32859911
AllCCS	[M+Na]+	287.6	32859911
AllCCS	[M-H]-	287.9	32859911
AllCCS	[M+Na-2H]-	293.7	32859911
AllCCS	[M+HCOO]-	300.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.2 minutes	32390414
Predicted by Siyang on May 30, 2022	19.9035 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.25 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	79.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3938.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	155.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	166.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	145.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	146.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	759.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	614.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	233.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1412.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	718.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1993.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	519.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	515.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	241.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	171.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mangicrocin	C\C(OC(=O)CC1OC(C(O)C(O)C1O)C1=C(O)C2=C(OC3=C(C=C(O)C(O)=C3)C2=O)C=C1O)=C/C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O	9964.6	Standard polar	33892256
Mangicrocin	C\C(OC(=O)CC1OC(C(O)C(O)C1O)C1=C(O)C2=C(OC3=C(C=C(O)C(O)=C3)C2=O)C=C1O)=C/C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O	5713.1	Standard non polar	33892256
Mangicrocin	C\C(OC(=O)CC1OC(C(O)C(O)C1O)C1=C(O)C2=C(OC3=C(C=C(O)C(O)=C3)C2=O)C=C1O)=C/C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O	7820.6	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mangicrocin 10V, Positive-QTOF	splash10-003s-0443501970-ce5fcc81a96260df2d0d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mangicrocin 20V, Positive-QTOF	splash10-01q9-1292402210-3dac42bdb65a323e3d82	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mangicrocin 40V, Positive-QTOF	splash10-06v4-5696103350-8f5ac362517c825bbf00	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mangicrocin 10V, Negative-QTOF	splash10-01po-1349810680-7d60fce14b820038d03e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mangicrocin 20V, Negative-QTOF	splash10-03di-5744902570-6e9aef5825a4553670d5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mangicrocin 40V, Negative-QTOF	splash10-06r6-9756401110-cbc974a6e52b97ca618a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mangicrocin 10V, Positive-QTOF	splash10-000t-0511931270-c10b3fcea9ea7fecbad0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mangicrocin 20V, Positive-QTOF	splash10-00lr-0690804000-5b3452a40e6dc0064299	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mangicrocin 40V, Positive-QTOF	splash10-001i-2910100010-49af71e7fd179b7b4f86	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mangicrocin 10V, Negative-QTOF	splash10-01ox-0705510290-d33106b24ed3c16abb15	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mangicrocin 20V, Negative-QTOF	splash10-0api-1003910130-19c1389c4d74c93b51c5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mangicrocin 40V, Negative-QTOF	splash10-00lr-1073900120-af1c85be7e546c5e800e	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB012301

KNApSAcK ID

C00051457

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

131751516

PDB ID

Not Available

ChEBI ID

168926

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1840111

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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Showing metabocard for Mangicrocin (HMDB0034055)

MOL for HMDB0034055 (Mangicrocin)

3D MOL for HMDB0034055 (Mangicrocin)

3D SDF for HMDB0034055 (Mangicrocin)

3D-SDF for HMDB0034055 (Mangicrocin)

PDB for HMDB0034055 (Mangicrocin)

3D PDB for HMDB0034055 (Mangicrocin)

SMILES for HMDB0034055 (Mangicrocin)

INCHI for HMDB0034055 (Mangicrocin)

Structure for HMDB0034055 (Mangicrocin)

3D Structure for HMDB0034055 (Mangicrocin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra