Showing NP-Card for Ngercheumicin I (NP0012337)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 21:44:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:11:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0012337 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ngercheumicin I | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Ngercheumicin I is found in Photobacterium sp. Based on a literature review very few articles have been published on Ngercheumicin I. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0012337 (Ngercheumicin I)
Mrv1652307012121593D
144144 0 0 0 0 999 V2000
17.3489 -1.4787 1.4629 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8332 -1.7293 1.4391 C 0 0 2 0 0 0 0 0 0 0 0 0
15.2008 -0.4154 1.8380 C 0 0 2 0 0 0 0 0 0 0 0 0
13.7002 -0.4818 1.8741 C 0 0 2 0 0 0 0 0 0 0 0 0
13.0957 -0.8407 0.5373 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5387 -0.8391 0.7813 C 0 0 1 0 0 0 0 0 0 0 0 0
10.8616 -1.1558 -0.4883 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3970 -1.2559 -0.4929 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6176 -0.0699 -0.0073 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6054 0.1204 1.4384 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0504 1.2868 2.0974 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6978 1.8175 1.9973 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1587 2.4911 0.8331 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9455 1.9782 -0.4985 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3877 3.1306 -1.2457 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9239 0.9244 -0.7588 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5208 1.3546 -0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3276 2.2651 0.4215 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4277 0.7187 -1.0318 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0631 1.0330 -0.8406 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6353 2.3598 -0.3510 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8253 3.5214 -1.2408 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1190 3.9402 -1.7595 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2027 4.7729 -0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1406 -0.0927 -0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2643 0.0725 -0.5616 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2398 -0.9843 -0.3524 C 0 0 2 0 0 0 0 0 0 0 0 0
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-10.4071 -0.3577 0.8382 C 0 0 2 0 0 0 0 0 0 0 0 0
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-10.9571 -2.6277 1.7068 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5648 -1.4327 0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3383 -1.0200 2.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
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15.5633 -2.4759 2.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5191 -2.0314 0.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5157 0.3766 1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5453 -0.1318 2.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3458 0.5327 2.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.7725 2.1685 1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2832 1.2062 3.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5065 2.5476 2.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9999 0.9677 2.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9083 3.3957 0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2526 3.1741 1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8458 1.7920 -1.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0231 2.7707 -2.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9049 0.7256 -1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1553 -0.0512 -0.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6536 -0.0972 -1.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7773 1.2282 -2.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4360 2.2972 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1516 2.6321 0.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1260 3.3477 -2.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9074 4.7548 -2.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7584 4.4738 -1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6753 3.1772 -2.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.6756 4.8563 0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3816 5.6496 -1.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6106 1.0372 -0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5930 -1.9243 -0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7170 1.6919 -4.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.6438 1.4545 2.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.8794 0.2145 1.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6034 -2.1042 -0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2807 -2.4032 2.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0127 -2.7899 2.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7094 -3.6311 1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9362 -2.4483 -0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6735 -0.7780 -0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0911 -1.0966 1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0502 -3.0418 2.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7242 -2.9719 2.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8649 -3.6947 0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.1422 -2.4353 -1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7545 -2.9482 1.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0012337 (Ngercheumicin I) RDKit 3D
144144 0 0 0 0 0 0 0 0999 V2000
17.3489 -1.4787 1.4629 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8332 -1.7293 1.4391 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2008 -0.4154 1.8380 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7002 -0.4818 1.8741 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0957 -0.8407 0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5387 -0.8391 0.7813 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8616 -1.1558 -0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3970 -1.2559 -0.4929 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6176 -0.0699 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6054 0.1204 1.4384 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0504 1.2868 2.0974 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6978 1.8175 1.9973 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1587 2.4911 0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9455 1.9782 -0.4985 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3877 3.1306 -1.2457 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9239 0.9244 -0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5208 1.3546 -0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3276 2.2651 0.4215 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4277 0.7187 -1.0318 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0631 1.0330 -0.8406 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6353 2.3598 -0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8253 3.5214 -1.2408 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1190 3.9402 -1.7595 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2027 4.7729 -0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1406 -0.0927 -0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2398 -0.9843 -0.3524 C 0 0 2 0 0 0 0 0 0 0 0 0
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6.5065 2.5476 2.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.9083 3.3957 0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2526 3.1741 1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
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62144 1 0
M END
3D SDF for NP0012337 (Ngercheumicin I)
Mrv1652307012121593D
144144 0 0 0 0 999 V2000
17.3489 -1.4787 1.4629 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8332 -1.7293 1.4391 C 0 0 2 0 0 0 0 0 0 0 0 0
15.2008 -0.4154 1.8380 C 0 0 2 0 0 0 0 0 0 0 0 0
13.7002 -0.4818 1.8741 C 0 0 2 0 0 0 0 0 0 0 0 0
13.0957 -0.8407 0.5373 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5387 -0.8391 0.7813 C 0 0 1 0 0 0 0 0 0 0 0 0
10.8616 -1.1558 -0.4883 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3970 -1.2559 -0.4929 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6176 -0.0699 -0.0073 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6054 0.1204 1.4384 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0504 1.2868 2.0974 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6978 1.8175 1.9973 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1587 2.4911 0.8331 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9455 1.9782 -0.4985 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3877 3.1306 -1.2457 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9239 0.9244 -0.7588 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5208 1.3546 -0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3276 2.2651 0.4215 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4277 0.7187 -1.0318 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0631 1.0330 -0.8406 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6353 2.3598 -0.3510 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8253 3.5214 -1.2408 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1190 3.9402 -1.7595 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2027 4.7729 -0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0
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17.5186 -0.5605 0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6298 -1.3031 2.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8657 -2.3293 1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5633 -2.4759 2.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5191 -2.0314 0.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5157 0.3766 1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5453 -0.1318 2.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3458 0.5327 2.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3655 -1.1865 2.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.3399 -1.8904 0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3656 -1.5699 1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.7725 2.1685 1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2832 1.2062 3.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5065 2.5476 2.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9999 0.9677 2.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9083 3.3957 0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2526 3.1741 1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8458 1.7920 -1.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0231 2.7707 -2.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9049 0.7256 -1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1553 -0.0512 -0.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6536 -0.0972 -1.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7773 1.2282 -2.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4360 2.2972 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1516 2.6321 0.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1260 3.3477 -2.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9074 4.7548 -2.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7584 4.4738 -1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6753 3.1772 -2.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.6756 4.8563 0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3816 5.6496 -1.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 68 1 0 0 0 0
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4 70 1 0 0 0 0
4 71 1 0 0 0 0
5 72 1 0 0 0 0
5 73 1 0 0 0 0
6 74 1 0 0 0 0
6 75 1 0 0 0 0
7 76 1 0 0 0 0
7 77 1 0 0 0 0
8 78 1 0 0 0 0
8 79 1 0 0 0 0
9 80 1 0 0 0 0
9 81 1 0 0 0 0
10 82 1 0 0 0 0
10 83 1 0 0 0 0
11 84 1 0 0 0 0
11 85 1 0 0 0 0
12 86 1 0 0 0 0
12 87 1 0 0 0 0
13 88 1 0 0 0 0
13 89 1 0 0 0 0
14 90 1 6 0 0 0
15 91 1 0 0 0 0
16 92 1 0 0 0 0
16 93 1 0 0 0 0
19 94 1 0 0 0 0
20 95 1 6 0 0 0
21 96 1 0 0 0 0
21 97 1 0 0 0 0
22 98 1 6 0 0 0
23 99 1 0 0 0 0
23100 1 0 0 0 0
23101 1 0 0 0 0
24102 1 0 0 0 0
24103 1 0 0 0 0
24104 1 0 0 0 0
27105 1 0 0 0 0
28106 1 1 0 0 0
31107 1 0 0 0 0
32108 1 6 0 0 0
33109 1 0 0 0 0
33110 1 0 0 0 0
34111 1 0 0 0 0
37112 1 0 0 0 0
38113 1 6 0 0 0
39114 1 6 0 0 0
40115 1 0 0 0 0
40116 1 0 0 0 0
40117 1 0 0 0 0
41118 1 0 0 0 0
44119 1 0 0 0 0
45120 1 6 0 0 0
46121 1 0 0 0 0
46122 1 0 0 0 0
47123 1 6 0 0 0
48124 1 0 0 0 0
48125 1 0 0 0 0
48126 1 0 0 0 0
49127 1 0 0 0 0
49128 1 0 0 0 0
49129 1 0 0 0 0
52130 1 0 0 0 0
53131 1 1 0 0 0
54132 1 0 0 0 0
54133 1 0 0 0 0
55134 1 6 0 0 0
56135 1 0 0 0 0
56136 1 0 0 0 0
56137 1 0 0 0 0
57138 1 0 0 0 0
57139 1 0 0 0 0
57140 1 0 0 0 0
61141 1 1 0 0 0
62142 1 0 0 0 0
62143 1 0 0 0 0
62144 1 0 0 0 0
M END
> <DATABASE_ID>
NP0012337
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C45H82N6O11/c1-10-11-12-13-14-15-16-17-18-19-20-21-32(54)25-37(55)46-33(22-27(2)3)41(57)51-39-31(9)62-45(61)35(24-29(6)7)48-40(56)34(23-28(4)5)47-43(59)38(30(8)53)50-42(58)36(26-52)49-44(39)60/h27-36,38-39,52-54H,10-26H2,1-9H3,(H,46,55)(H,47,59)(H,48,56)(H,49,60)(H,50,58)(H,51,57)/t30-,31-,32-,33+,34+,35-,36+,38-,39-/m0/s1
> <INCHI_KEY>
KCWYZDWFWWWFPP-UHXNFSLZSA-N
> <FORMULA>
C45H82N6O11
> <MOLECULAR_WEIGHT>
883.182
> <EXACT_MASS>
882.604157484
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
144
> <JCHEM_AVERAGE_POLARIZABILITY>
100.57574281608113
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S)-3-hydroxy-N-(1-{[(3S,6R,9S,12R,15S,16S)-9-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-16-methyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}-3-methylbutyl)hexadecanamide
> <ALOGPS_LOGP>
3.83
> <JCHEM_LOGP>
3.9258794696666683
> <ALOGPS_LOGS>
-4.72
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.728909401417715
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.218142223286346
> <JCHEM_PKA_STRONGEST_BASIC>
-2.8444008917539767
> <JCHEM_POLAR_SURFACE_AREA>
261.59
> <JCHEM_REFRACTIVITY>
233.38080000000014
> <JCHEM_ROTATABLE_BOND_COUNT>
25
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.67e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-hydroxy-N-(1-{[(3S,6R,9S,12R,15S,16S)-9-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-16-methyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}-3-methylbutyl)hexadecanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0012337 (Ngercheumicin I) RDKit 3D
144144 0 0 0 0 0 0 0 0999 V2000
17.3489 -1.4787 1.4629 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8332 -1.7293 1.4391 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2008 -0.4154 1.8380 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7002 -0.4818 1.8741 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0957 -0.8407 0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5387 -0.8391 0.7813 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8616 -1.1558 -0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3970 -1.2559 -0.4929 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6176 -0.0699 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6054 0.1204 1.4384 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0504 1.2868 2.0974 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6978 1.8175 1.9973 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1587 2.4911 0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9455 1.9782 -0.4985 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3877 3.1306 -1.2457 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9239 0.9244 -0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5208 1.3546 -0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3276 2.2651 0.4215 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4277 0.7187 -1.0318 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0631 1.0330 -0.8406 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6353 2.3598 -0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8253 3.5214 -1.2408 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1190 3.9402 -1.7595 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2027 4.7729 -0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1406 -0.0927 -0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6183 -1.2320 -0.4259 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2643 0.0725 -0.5616 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2398 -0.9843 -0.3524 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1464 -1.0336 -1.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5274 -2.2616 -1.7197 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6487 -0.1108 -2.3922 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5475 1.0130 -2.3331 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9549 2.1687 -3.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7295 2.5826 -2.6878 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9660 1.4626 -1.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0211 1.8643 -0.2270 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2601 1.5164 -0.4720 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4164 2.2806 -0.8153 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9346 2.0203 -2.1923 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1562 2.9307 -2.4722 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2803 0.6964 -2.4418 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4720 2.1652 0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2898 3.1686 0.2372 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6593 1.1789 1.1786 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9169 -0.2727 0.9941 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.4071 -0.3577 0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0829 -1.6328 0.6176 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.9571 -2.6277 1.7068 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5648 -1.4327 0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3383 -1.0200 2.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6461 -0.4755 3.2697 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5450 -2.1700 2.1685 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1704 -2.4183 1.7994 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9643 -3.4347 0.7567 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5443 -3.2896 -0.5895 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0785 -4.5424 -1.3765 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0506 -3.3515 -0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3024 -1.2170 1.7737 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7046 -0.3431 2.6501 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2544 -0.9412 1.0310 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8934 -0.8567 0.9903 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3337 -1.9606 1.8816 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5186 -0.5605 0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6298 -1.3031 2.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8657 -2.3293 1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5633 -2.4759 2.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5191 -2.0314 0.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5157 0.3766 1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5453 -0.1318 2.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3458 0.5327 2.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3655 -1.1865 2.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3287 -0.1169 -0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3399 -1.8904 0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3656 -1.5699 1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4010 0.2347 1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2936 -2.1515 -0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1888 -0.4210 -1.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1154 -2.1753 0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0282 -1.5292 -1.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9032 0.8559 -0.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5396 -0.2818 -0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5269 -0.2046 1.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8930 -0.7648 1.8273 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7725 2.1685 1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2832 1.2062 3.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5065 2.5476 2.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9999 0.9677 2.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9083 3.3957 0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2526 3.1741 1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8458 1.7920 -1.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0231 2.7707 -2.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9049 0.7256 -1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1553 -0.0512 -0.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6536 -0.0972 -1.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7773 1.2282 -2.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4360 2.2972 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1516 2.6321 0.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1260 3.3477 -2.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9074 4.7548 -2.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7584 4.4738 -1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6753 3.1772 -2.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8872 4.6236 -0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6756 4.8563 0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3816 5.6496 -1.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6106 1.0372 -0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5930 -1.9243 -0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3177 -0.2364 -3.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4751 0.7565 -2.9573 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7170 1.6919 -4.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6838 2.9456 -3.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8963 3.1804 -1.9057 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4735 0.8747 0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1088 3.3768 -0.8544 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2169 2.3244 -2.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4320 2.8521 -3.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0337 2.6412 -1.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7936 3.9676 -2.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2525 0.6583 -2.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6438 1.4545 2.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4639 -0.5205 0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7363 0.3293 -0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8794 0.2145 1.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6034 -2.1042 -0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2807 -2.4032 2.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0127 -2.7899 2.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7094 -3.6311 1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9362 -2.4483 -0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6735 -0.7780 -0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0911 -1.0966 1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0502 -3.0418 2.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7242 -2.9719 2.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8649 -3.6947 0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3542 -4.4446 1.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1422 -2.4353 -1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6513 -4.4956 -2.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0174 -4.5139 -1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3958 -5.4596 -0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3897 -4.3821 -0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3622 -2.6821 -1.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5478 -3.1697 0.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4356 0.0710 1.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2226 -1.9427 1.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6550 -1.6857 2.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7545 -2.9482 1.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 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
14 15 1 0
14 16 1 0
16 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
22 24 1 0
20 25 1 0
25 26 2 0
25 27 1 0
27 28 1 0
28 29 1 0
29 30 2 0
29 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
32 35 1 0
35 36 2 0
35 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
39 41 1 0
38 42 1 0
42 43 2 0
42 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
47 49 1 0
45 50 1 0
50 51 2 0
50 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
55 57 1 0
53 58 1 0
58 59 2 0
58 60 1 0
60 61 1 0
61 62 1 0
61 28 1 0
1 63 1 0
1 64 1 0
1 65 1 0
2 66 1 0
2 67 1 0
3 68 1 0
3 69 1 0
4 70 1 0
4 71 1 0
5 72 1 0
5 73 1 0
6 74 1 0
6 75 1 0
7 76 1 0
7 77 1 0
8 78 1 0
8 79 1 0
9 80 1 0
9 81 1 0
10 82 1 0
10 83 1 0
11 84 1 0
11 85 1 0
12 86 1 0
12 87 1 0
13 88 1 0
13 89 1 0
14 90 1 6
15 91 1 0
16 92 1 0
16 93 1 0
19 94 1 0
20 95 1 6
21 96 1 0
21 97 1 0
22 98 1 6
23 99 1 0
23100 1 0
23101 1 0
24102 1 0
24103 1 0
24104 1 0
27105 1 0
28106 1 1
31107 1 0
32108 1 6
33109 1 0
33110 1 0
34111 1 0
37112 1 0
38113 1 6
39114 1 6
40115 1 0
40116 1 0
40117 1 0
41118 1 0
44119 1 0
45120 1 6
46121 1 0
46122 1 0
47123 1 6
48124 1 0
48125 1 0
48126 1 0
49127 1 0
49128 1 0
49129 1 0
52130 1 0
53131 1 1
54132 1 0
54133 1 0
55134 1 6
56135 1 0
56136 1 0
56137 1 0
57138 1 0
57139 1 0
57140 1 0
61141 1 1
62142 1 0
62143 1 0
62144 1 0
M END
PDB for NP0012337 (Ngercheumicin I)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 17.349 -1.479 1.463 0.00 0.00 C+0 HETATM 2 C UNK 0 15.833 -1.729 1.439 0.00 0.00 C+0 HETATM 3 C UNK 0 15.201 -0.415 1.838 0.00 0.00 C+0 HETATM 4 C UNK 0 13.700 -0.482 1.874 0.00 0.00 C+0 HETATM 5 C UNK 0 13.096 -0.841 0.537 0.00 0.00 C+0 HETATM 6 C UNK 0 11.539 -0.839 0.781 0.00 0.00 C+0 HETATM 7 C UNK 0 10.862 -1.156 -0.488 0.00 0.00 C+0 HETATM 8 C UNK 0 9.397 -1.256 -0.493 0.00 0.00 C+0 HETATM 9 C UNK 0 8.618 -0.070 -0.007 0.00 0.00 C+0 HETATM 10 C UNK 0 8.605 0.120 1.438 0.00 0.00 C+0 HETATM 11 C UNK 0 8.050 1.287 2.097 0.00 0.00 C+0 HETATM 12 C UNK 0 6.698 1.817 1.997 0.00 0.00 C+0 HETATM 13 C UNK 0 6.159 2.491 0.833 0.00 0.00 C+0 HETATM 14 C UNK 0 5.946 1.978 -0.499 0.00 0.00 C+0 HETATM 15 O UNK 0 5.388 3.131 -1.246 0.00 0.00 O+0 HETATM 16 C UNK 0 4.924 0.924 -0.759 0.00 0.00 C+0 HETATM 17 C UNK 0 3.521 1.355 -0.406 0.00 0.00 C+0 HETATM 18 O UNK 0 3.328 2.265 0.422 0.00 0.00 O+0 HETATM 19 N UNK 0 2.428 0.719 -1.032 0.00 0.00 N+0 HETATM 20 C UNK 0 1.063 1.033 -0.841 0.00 0.00 C+0 HETATM 21 C UNK 0 0.635 2.360 -0.351 0.00 0.00 C+0 HETATM 22 C UNK 0 0.825 3.521 -1.241 0.00 0.00 C+0 HETATM 23 C UNK 0 2.119 3.940 -1.760 0.00 0.00 C+0 HETATM 24 C UNK 0 0.203 4.773 -0.546 0.00 0.00 C+0 HETATM 25 C UNK 0 0.141 -0.093 -0.598 0.00 0.00 C+0 HETATM 26 O UNK 0 0.618 -1.232 -0.426 0.00 0.00 O+0 HETATM 27 N UNK 0 -1.264 0.073 -0.562 0.00 0.00 N+0 HETATM 28 C UNK 0 -2.240 -0.984 -0.352 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.146 -1.034 -1.516 0.00 0.00 C+0 HETATM 30 O UNK 0 -3.527 -2.262 -1.720 0.00 0.00 O+0 HETATM 31 N UNK 0 -3.649 -0.111 -2.392 0.00 0.00 N+0 HETATM 32 C UNK 0 -4.548 1.013 -2.333 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.955 2.169 -3.165 0.00 0.00 C+0 HETATM 34 O UNK 0 -2.729 2.583 -2.688 0.00 0.00 O+0 HETATM 35 C UNK 0 -4.966 1.463 -1.010 0.00 0.00 C+0 HETATM 36 O UNK 0 -4.021 1.864 -0.227 0.00 0.00 O+0 HETATM 37 N UNK 0 -6.260 1.516 -0.472 0.00 0.00 N+0 HETATM 38 C UNK 0 -7.416 2.281 -0.815 0.00 0.00 C+0 HETATM 39 C UNK 0 -7.935 2.020 -2.192 0.00 0.00 C+0 HETATM 40 C UNK 0 -9.156 2.931 -2.472 0.00 0.00 C+0 HETATM 41 O UNK 0 -8.280 0.696 -2.442 0.00 0.00 O+0 HETATM 42 C UNK 0 -8.472 2.165 0.248 0.00 0.00 C+0 HETATM 43 O UNK 0 -9.290 3.169 0.237 0.00 0.00 O+0 HETATM 44 N UNK 0 -8.659 1.179 1.179 0.00 0.00 N+0 HETATM 45 C UNK 0 -8.917 -0.273 0.994 0.00 0.00 C+0 HETATM 46 C UNK 0 -10.407 -0.358 0.838 0.00 0.00 C+0 HETATM 47 C UNK 0 -11.083 -1.633 0.618 0.00 0.00 C+0 HETATM 48 C UNK 0 -10.957 -2.628 1.707 0.00 0.00 C+0 HETATM 49 C UNK 0 -12.565 -1.433 0.234 0.00 0.00 C+0 HETATM 50 C UNK 0 -8.338 -1.020 2.127 0.00 0.00 C+0 HETATM 51 O UNK 0 -8.646 -0.476 3.270 0.00 0.00 O+0 HETATM 52 N UNK 0 -7.545 -2.170 2.168 0.00 0.00 N+0 HETATM 53 C UNK 0 -6.170 -2.418 1.799 0.00 0.00 C+0 HETATM 54 C UNK 0 -5.964 -3.435 0.757 0.00 0.00 C+0 HETATM 55 C UNK 0 -6.544 -3.290 -0.590 0.00 0.00 C+0 HETATM 56 C UNK 0 -6.079 -4.542 -1.377 0.00 0.00 C+0 HETATM 57 C UNK 0 -8.051 -3.352 -0.672 0.00 0.00 C+0 HETATM 58 C UNK 0 -5.302 -1.217 1.774 0.00 0.00 C+0 HETATM 59 O UNK 0 -5.705 -0.343 2.650 0.00 0.00 O+0 HETATM 60 O UNK 0 -4.254 -0.941 1.031 0.00 0.00 O+0 HETATM 61 C UNK 0 -2.893 -0.857 0.990 0.00 0.00 C+0 HETATM 62 C UNK 0 -2.334 -1.961 1.882 0.00 0.00 C+0 HETATM 63 H UNK 0 17.519 -0.561 0.865 0.00 0.00 H+0 HETATM 64 H UNK 0 17.630 -1.303 2.501 0.00 0.00 H+0 HETATM 65 H UNK 0 17.866 -2.329 1.009 0.00 0.00 H+0 HETATM 66 H UNK 0 15.563 -2.476 2.219 0.00 0.00 H+0 HETATM 67 H UNK 0 15.519 -2.031 0.429 0.00 0.00 H+0 HETATM 68 H UNK 0 15.516 0.377 1.100 0.00 0.00 H+0 HETATM 69 H UNK 0 15.545 -0.132 2.858 0.00 0.00 H+0 HETATM 70 H UNK 0 13.346 0.533 2.206 0.00 0.00 H+0 HETATM 71 H UNK 0 13.366 -1.187 2.663 0.00 0.00 H+0 HETATM 72 H UNK 0 13.329 -0.117 -0.245 0.00 0.00 H+0 HETATM 73 H UNK 0 13.340 -1.890 0.302 0.00 0.00 H+0 HETATM 74 H UNK 0 11.366 -1.570 1.550 0.00 0.00 H+0 HETATM 75 H UNK 0 11.401 0.235 1.076 0.00 0.00 H+0 HETATM 76 H UNK 0 11.294 -2.151 -0.843 0.00 0.00 H+0 HETATM 77 H UNK 0 11.189 -0.421 -1.310 0.00 0.00 H+0 HETATM 78 H UNK 0 9.115 -2.175 0.114 0.00 0.00 H+0 HETATM 79 H UNK 0 9.028 -1.529 -1.532 0.00 0.00 H+0 HETATM 80 H UNK 0 8.903 0.856 -0.568 0.00 0.00 H+0 HETATM 81 H UNK 0 7.540 -0.282 -0.327 0.00 0.00 H+0 HETATM 82 H UNK 0 9.527 -0.205 1.999 0.00 0.00 H+0 HETATM 83 H UNK 0 7.893 -0.765 1.827 0.00 0.00 H+0 HETATM 84 H UNK 0 8.773 2.168 1.783 0.00 0.00 H+0 HETATM 85 H UNK 0 8.283 1.206 3.242 0.00 0.00 H+0 HETATM 86 H UNK 0 6.506 2.548 2.897 0.00 0.00 H+0 HETATM 87 H UNK 0 6.000 0.968 2.354 0.00 0.00 H+0 HETATM 88 H UNK 0 6.908 3.396 0.664 0.00 0.00 H+0 HETATM 89 H UNK 0 5.253 3.174 1.158 0.00 0.00 H+0 HETATM 90 H UNK 0 6.846 1.792 -1.078 0.00 0.00 H+0 HETATM 91 H UNK 0 5.023 2.771 -2.097 0.00 0.00 H+0 HETATM 92 H UNK 0 4.905 0.726 -1.855 0.00 0.00 H+0 HETATM 93 H UNK 0 5.155 -0.051 -0.277 0.00 0.00 H+0 HETATM 94 H UNK 0 2.654 -0.097 -1.728 0.00 0.00 H+0 HETATM 95 H UNK 0 0.777 1.228 -2.037 0.00 0.00 H+0 HETATM 96 H UNK 0 -0.436 2.297 -0.001 0.00 0.00 H+0 HETATM 97 H UNK 0 1.152 2.632 0.634 0.00 0.00 H+0 HETATM 98 H UNK 0 0.126 3.348 -2.142 0.00 0.00 H+0 HETATM 99 H UNK 0 1.907 4.755 -2.545 0.00 0.00 H+0 HETATM 100 H UNK 0 2.758 4.474 -1.026 0.00 0.00 H+0 HETATM 101 H UNK 0 2.675 3.177 -2.360 0.00 0.00 H+0 HETATM 102 H UNK 0 -0.887 4.624 -0.411 0.00 0.00 H+0 HETATM 103 H UNK 0 0.676 4.856 0.444 0.00 0.00 H+0 HETATM 104 H UNK 0 0.382 5.650 -1.178 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.611 1.037 -0.722 0.00 0.00 H+0 HETATM 106 H UNK 0 -1.593 -1.924 -0.349 0.00 0.00 H+0 HETATM 107 H UNK 0 -3.318 -0.236 -3.441 0.00 0.00 H+0 HETATM 108 H UNK 0 -5.475 0.757 -2.957 0.00 0.00 H+0 HETATM 109 H UNK 0 -3.717 1.692 -4.170 0.00 0.00 H+0 HETATM 110 H UNK 0 -4.684 2.946 -3.385 0.00 0.00 H+0 HETATM 111 H UNK 0 -2.896 3.180 -1.906 0.00 0.00 H+0 HETATM 112 H UNK 0 -6.473 0.875 0.389 0.00 0.00 H+0 HETATM 113 H UNK 0 -7.109 3.377 -0.854 0.00 0.00 H+0 HETATM 114 H UNK 0 -7.217 2.324 -2.977 0.00 0.00 H+0 HETATM 115 H UNK 0 -9.432 2.852 -3.545 0.00 0.00 H+0 HETATM 116 H UNK 0 -10.034 2.641 -1.900 0.00 0.00 H+0 HETATM 117 H UNK 0 -8.794 3.968 -2.315 0.00 0.00 H+0 HETATM 118 H UNK 0 -9.252 0.658 -2.581 0.00 0.00 H+0 HETATM 119 H UNK 0 -8.644 1.454 2.213 0.00 0.00 H+0 HETATM 120 H UNK 0 -8.464 -0.521 0.022 0.00 0.00 H+0 HETATM 121 H UNK 0 -10.736 0.329 -0.025 0.00 0.00 H+0 HETATM 122 H UNK 0 -10.879 0.215 1.718 0.00 0.00 H+0 HETATM 123 H UNK 0 -10.603 -2.104 -0.313 0.00 0.00 H+0 HETATM 124 H UNK 0 -10.281 -2.403 2.521 0.00 0.00 H+0 HETATM 125 H UNK 0 -12.013 -2.790 2.112 0.00 0.00 H+0 HETATM 126 H UNK 0 -10.709 -3.631 1.248 0.00 0.00 H+0 HETATM 127 H UNK 0 -12.936 -2.448 -0.064 0.00 0.00 H+0 HETATM 128 H UNK 0 -12.674 -0.778 -0.631 0.00 0.00 H+0 HETATM 129 H UNK 0 -13.091 -1.097 1.138 0.00 0.00 H+0 HETATM 130 H UNK 0 -8.050 -3.042 2.583 0.00 0.00 H+0 HETATM 131 H UNK 0 -5.724 -2.972 2.755 0.00 0.00 H+0 HETATM 132 H UNK 0 -4.865 -3.695 0.615 0.00 0.00 H+0 HETATM 133 H UNK 0 -6.354 -4.445 1.155 0.00 0.00 H+0 HETATM 134 H UNK 0 -6.142 -2.435 -1.154 0.00 0.00 H+0 HETATM 135 H UNK 0 -6.651 -4.496 -2.333 0.00 0.00 H+0 HETATM 136 H UNK 0 -5.017 -4.514 -1.610 0.00 0.00 H+0 HETATM 137 H UNK 0 -6.396 -5.460 -0.835 0.00 0.00 H+0 HETATM 138 H UNK 0 -8.390 -4.382 -0.990 0.00 0.00 H+0 HETATM 139 H UNK 0 -8.362 -2.682 -1.494 0.00 0.00 H+0 HETATM 140 H UNK 0 -8.548 -3.170 0.273 0.00 0.00 H+0 HETATM 141 H UNK 0 -2.436 0.071 1.449 0.00 0.00 H+0 HETATM 142 H UNK 0 -1.223 -1.943 1.885 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.655 -1.686 2.927 0.00 0.00 H+0 HETATM 144 H UNK 0 -2.755 -2.948 1.674 0.00 0.00 H+0 CONECT 1 2 63 64 65 CONECT 2 1 3 66 67 CONECT 3 2 4 68 69 CONECT 4 3 5 70 71 CONECT 5 4 6 72 73 CONECT 6 5 7 74 75 CONECT 7 6 8 76 77 CONECT 8 7 9 78 79 CONECT 9 8 10 80 81 CONECT 10 9 11 82 83 CONECT 11 10 12 84 85 CONECT 12 11 13 86 87 CONECT 13 12 14 88 89 CONECT 14 13 15 16 90 CONECT 15 14 91 CONECT 16 14 17 92 93 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 94 CONECT 20 19 21 25 95 CONECT 21 20 22 96 97 CONECT 22 21 23 24 98 CONECT 23 22 99 100 101 CONECT 24 22 102 103 104 CONECT 25 20 26 27 CONECT 26 25 CONECT 27 25 28 105 CONECT 28 27 29 61 106 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 107 CONECT 32 31 33 35 108 CONECT 33 32 34 109 110 CONECT 34 33 111 CONECT 35 32 36 37 CONECT 36 35 CONECT 37 35 38 112 CONECT 38 37 39 42 113 CONECT 39 38 40 41 114 CONECT 40 39 115 116 117 CONECT 41 39 118 CONECT 42 38 43 44 CONECT 43 42 CONECT 44 42 45 119 CONECT 45 44 46 50 120 CONECT 46 45 47 121 122 CONECT 47 46 48 49 123 CONECT 48 47 124 125 126 CONECT 49 47 127 128 129 CONECT 50 45 51 52 CONECT 51 50 CONECT 52 50 53 130 CONECT 53 52 54 58 131 CONECT 54 53 55 132 133 CONECT 55 54 56 57 134 CONECT 56 55 135 136 137 CONECT 57 55 138 139 140 CONECT 58 53 59 60 CONECT 59 58 CONECT 60 58 61 CONECT 61 60 62 28 141 CONECT 62 61 142 143 144 CONECT 63 1 CONECT 64 1 CONECT 65 1 CONECT 66 2 CONECT 67 2 CONECT 68 3 CONECT 69 3 CONECT 70 4 CONECT 71 4 CONECT 72 5 CONECT 73 5 CONECT 74 6 CONECT 75 6 CONECT 76 7 CONECT 77 7 CONECT 78 8 CONECT 79 8 CONECT 80 9 CONECT 81 9 CONECT 82 10 CONECT 83 10 CONECT 84 11 CONECT 85 11 CONECT 86 12 CONECT 87 12 CONECT 88 13 CONECT 89 13 CONECT 90 14 CONECT 91 15 CONECT 92 16 CONECT 93 16 CONECT 94 19 CONECT 95 20 CONECT 96 21 CONECT 97 21 CONECT 98 22 CONECT 99 23 CONECT 100 23 CONECT 101 23 CONECT 102 24 CONECT 103 24 CONECT 104 24 CONECT 105 27 CONECT 106 28 CONECT 107 31 CONECT 108 32 CONECT 109 33 CONECT 110 33 CONECT 111 34 CONECT 112 37 CONECT 113 38 CONECT 114 39 CONECT 115 40 CONECT 116 40 CONECT 117 40 CONECT 118 41 CONECT 119 44 CONECT 120 45 CONECT 121 46 CONECT 122 46 CONECT 123 47 CONECT 124 48 CONECT 125 48 CONECT 126 48 CONECT 127 49 CONECT 128 49 CONECT 129 49 CONECT 130 52 CONECT 131 53 CONECT 132 54 CONECT 133 54 CONECT 134 55 CONECT 135 56 CONECT 136 56 CONECT 137 56 CONECT 138 57 CONECT 139 57 CONECT 140 57 CONECT 141 61 CONECT 142 62 CONECT 143 62 CONECT 144 62 MASTER 0 0 0 0 0 0 0 0 144 0 288 0 END SMILES for NP0012337 (Ngercheumicin I)[H]OC([H])([H])[C@@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0012337 (Ngercheumicin I)InChI=1S/C45H82N6O11/c1-10-11-12-13-14-15-16-17-18-19-20-21-32(54)25-37(55)46-33(22-27(2)3)41(57)51-39-31(9)62-45(61)35(24-29(6)7)48-40(56)34(23-28(4)5)47-43(59)38(30(8)53)50-42(58)36(26-52)49-44(39)60/h27-36,38-39,52-54H,10-26H2,1-9H3,(H,46,55)(H,47,59)(H,48,56)(H,49,60)(H,50,58)(H,51,57)/t30-,31-,32-,33+,34+,35-,36+,38-,39-/m0/s1 3D Structure for NP0012337 (Ngercheumicin I) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C45H82N6O11 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 883.1820 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 882.60416 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S)-3-hydroxy-N-(1-{[(3S,6R,9S,12R,15S,16S)-9-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-16-methyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}-3-methylbutyl)hexadecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S)-3-hydroxy-N-(1-{[(3S,6R,9S,12R,15S,16S)-9-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-16-methyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}-3-methylbutyl)hexadecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCCCC(O)CC(=O)NC(CC(C)C)C(=O)N[C@H]1[C@H](C)OC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](CO)NC1=O)[C@H](C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C45H82N6O11/c1-10-11-12-13-14-15-16-17-18-19-20-21-32(54)25-37(55)46-33(22-27(2)3)41(57)51-39-31(9)62-45(61)35(24-29(6)7)48-40(56)34(23-28(4)5)47-43(59)38(30(8)53)50-42(58)36(26-52)49-44(39)60/h27-36,38-39,52-54H,10-26H2,1-9H3,(H,46,55)(H,47,59)(H,48,56)(H,49,60)(H,50,58)(H,51,57)/t30-,31-,32?,33?,34?,35?,36+,38-,39-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KCWYZDWFWWWFPP-UHXNFSLZSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA002859 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 30771390 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139583889 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
