Bovine Metabolome Database: Showing structure for BMDB0096250 ((2,6-dihydroxy-4-{4-hydroxy-7-methyl-11-oxo-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl}phenoxy)dihydroxyoxo-λ⁶-sulfanylium)

134159947
  -OEChem-12252221463D

41 44  0     0  0  0  0  0  0999 V2000
    6.1256   -0.4050   -0.3968 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0947    1.2754    0.2080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3443   -1.1585   -0.2278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331   -2.3234   -0.2135 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1688    0.6551    0.4159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2425    3.5402    0.2882 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    1.9416   -1.5804 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8294   -0.9226    2.2569 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6389    0.0075    0.0552 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8649   -1.7470    0.0902 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0014   -0.1116   -1.8129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1978    0.0256   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5171   -1.1417   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4820    1.2908    0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4148    0.0704    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6624    0.0423   -0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0563   -1.1026   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2883   -2.3676   -0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0447    0.2226    0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6287   -2.3406   -0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1436    2.4514    0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3441    1.1915    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6281    2.4827    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7587   -0.4274    1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7160    1.0176   -0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1011    1.1628   -0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1439   -0.2825    1.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4753   -3.5598   -0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8150    0.5128    0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7571   -3.3100   -0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6251    3.3954    0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4274    1.2185   -0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2399   -1.0430    1.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1620    1.5236   -1.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1465   -3.6732    0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8739   -4.4712   -0.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0834   -3.4774   -1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5273   -2.1908   -0.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0915    2.3093   -2.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024   -1.4268    2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3599   -0.5350   -0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  1 11  2  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 20  1  0  0  0  0
  4 17  1  0  0  0  0
  4 38  1  0  0  0  0
  5 29  1  0  0  0  0
  6 23  2  0  0  0  0
  7 26  1  0  0  0  0
  7 39  1  0  0  0  0
  8 27  1  0  0  0  0
  8 40  1  0  0  0  0
  9 41  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 21  2  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 22  2  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 20 28  1  0  0  0  0
 21 23  1  0  0  0  0
 21 31  1  0  0  0  0
 22 23  1  0  0  0  0
 22 32  1  0  0  0  0
 24 27  1  0  0  0  0
 24 33  1  0  0  0  0
 25 26  2  0  0  0  0
 25 34  1  0  0  0  0
 26 29  1  0  0  0  0
 27 29  2  0  0  0  0
 28 35  1  0  0  0  0
 28 36  1  0  0  0  0
 28 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
134159947

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
2
3
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 1.67
10 -0.65
11 -0.65
14 0.08
15 0.05
16 0.08
17 0.08
18 -0.15
19 0.03
2 -0.15
20 -0.06
21 -0.14
22 -0.14
23 0.54
24 -0.15
25 -0.15
26 0.08
27 0.08
28 0.14
29 0.08
3 -0.15
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
38 0.45
39 0.45
4 -0.53
40 0.45
41 0.5
5 -0.27
6 -0.57
7 -0.53
8 -0.53
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 10 acceptor
1 11 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 6 acceptor
1 7 donor
1 8 donor
1 9 acceptor
4 1 9 10 11 anion
6 12 14 16 21 22 23 rings
6 19 24 25 26 27 29 rings
6 2 12 13 14 15 17 rings
6 3 12 13 16 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
75

> <PUBCHEM_CONFORMER_ID>
07FF1E4B00000001

> <PUBCHEM_MMFF94_ENERGY>
84.7194

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.186

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18200579354769149698
10411042 1 18124311873408342775
10595046 47 18336549429652952364
10670039 82 18409727369846072671
11056379 131 18412825815779292583
11315181 36 18333731342411433005
11524674 6 16343704361084921607
11545043 162 17989486337829408570
11796584 16 18131635561098742982
12107183 9 17974839580306337811
12166972 35 18410295843460414984
12236239 1 18259984877291469328
12390115 104 18130232532838287441
12403259 415 17774995808611558738
12788726 201 18337109094267771643
13140716 1 18198057174807745777
13583140 156 17418366995691478775
13782708 43 17489304226072760910
14294032 229 18340769231539162293
14347332 77 18341333387386364071
14739800 52 18195515120566964912
15021287 119 17676212372336645596
15042514 8 18268710700739389071
15183329 4 18409173199328063494
15250474 111 18261377941186315523
15419008 42 17843689863378151156
15439362 3 17910397182686219541
16990350 14 17118051621474337377
17844677 252 18341335586541325744
18681886 176 18339074995282838216
18927931 339 18341895225497078583
20567600 75 17846782897246265662
21033648 29 17489290993425753936
21236236 1 18413670219070713441
21267235 1 18337392759762302947
21792961 116 17060346189653186612
2297311 6 18343304803318877411
2303208 19 17560803255540149522
23081809 10 17967252001335062896
23402539 116 18413386553212555573
23522609 53 17896340059674891012
23559900 14 18202002097103846052
23569943 247 17679574550952935738
25147074 1 18041271093640917290
3004659 81 18188202208183689938
335352 9 18411976967365019013
34797466 226 17774450503223013796
3633792 109 17604133926654397767
397830 11 17774144838647127088
4073 2 18260271880376536490
4214541 1 18411418405945163697
497634 4 18114176471484457815
504579 68 18260820514776666335
5104073 3 18334285466154197552
5265222 85 18130228285146922918
559249 180 18411418388749437854
59755656 215 18200595791646024774
59755656 520 18337106761952576813
6700243 42 17771941404191702429

> <PUBCHEM_SHAPE_MULTIPOLES>
541.96
16.74
3.07
1.08
17.09
0.18
-0.14
1.89
1.95
-7.08
0.29
1.75
0.04
-1.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
1199.504

> <PUBCHEM_SHAPE_VOLUME>
292.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0096250 ((2,6-dihydroxy-4-{4-hydroxy-7-methyl-11-oxo-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl}phenoxy)dihydroxyoxo-λ⁶-sulfanylium)

Structure for BMDB0096250 ((2,6-dihydroxy-4-{4-hydroxy-7-methyl-11-oxo-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl}phenoxy)dihydroxyoxo-λ⁶-sulfanylium)